PubChemLite - 1-(piperidinomethyl)-3-[4'-(p-chlorophenyl)-6'-(p-methylphenyl)pyrimidin-2'-yl]iminoisatin (C31H28ClN5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=CC=CC=C4N(C3=O)CN5CCCCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H28ClN5O/c1-21-9-11-22(12-10-21)26-19-27(23-13-15-24(32)16-14-23)34-31(33-26)35-29-25-7-3-4-8-28(25)37(30(29)38)20-36-17-5-2-6-18-36/h3-4,7-16,19H,2,5-6,17-18,20H2,1H3/b35-29-

InChIKey

JYLXTVKAVJSQMO-MJPNWULPSA-N

Compound name

(3Z)-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]+	522.20552	233.0
[M+Na]+	544.18746	239.4
[M-H]-	520.19096	243.8
[M+NH4]+	539.23206	235.8
[M+K]+	560.16140	228.6
[M+H-H2O]+	504.19550	216.3
[M+HCOO]-	566.19644	241.9
[M+CH3COO]-	580.21209	238.1
[M+Na-2H]-	542.17291	229.3
[M]+	521.19769	231.1
[M]-	521.19879	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20552

233.0

[M+Na]+

544.18746

239.4

[M-H]-

520.19096

243.8

[M+NH4]+

539.23206

235.8

[M+K]+

560.16140

228.6

[M+H-H2O]+

504.19550

216.3

[M+HCOO]-

566.19644

241.9

[M+CH3COO]-

580.21209

238.1

[M+Na-2H]-

542.17291

229.3

[M]+

521.19769

231.1

[M]-

521.19879

231.1

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

1-(piperidinomethyl)-3-[4'-(p-chlorophenyl)-6'-(p-methylphenyl)pyrimidin-2'-yl]iminoisatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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