PubChemLite - (3z)-5-bromo-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(1-piperidylmethyl)indolin-2-one (C31H27BrClN5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCCCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H27BrClN5O/c1-20-5-7-21(8-6-20)26-18-27(22-9-12-24(33)13-10-22)35-31(34-26)36-29-25-17-23(32)11-14-28(25)38(30(29)39)19-37-15-3-2-4-16-37/h5-14,17-18H,2-4,15-16,19H2,1H3/b36-29-

InChIKey

GDMOZCSSNLDMQP-JTHRFTPNSA-N

Compound name

(3Z)-5-bromo-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	600.11604	241.0
[M+Na]+	622.09798	250.0
[M-H]-	598.10148	254.0
[M+NH4]+	617.14258	245.5
[M+K]+	638.07192	234.3
[M+H-H2O]+	582.10602	233.1
[M+HCOO]-	644.10696	248.3
[M+CH3COO]-	658.12261	247.6
[M+Na-2H]-	620.08343	237.7
[M]+	599.10821	257.7
[M]-	599.10931	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.11604

241.0

[M+Na]+

622.09798

250.0

[M-H]-

598.10148

254.0

[M+NH4]+

617.14258

245.5

[M+K]+

638.07192

234.3

[M+H-H2O]+

582.10602

233.1

[M+HCOO]-

644.10696

248.3

[M+CH3COO]-

658.12261

247.6

[M+Na-2H]-

620.08343

237.7

[M]+

599.10821

257.7

[M]-

599.10931

257.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3z)-5-bromo-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(1-piperidylmethyl)indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe