607384-44-1 (C22H21ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)S(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21ClN4O5S/c1-14-3-2-8-27-20(14)25-21-17(22(27)29)13-18(19(24)26(21)9-11-32-12-10-28)33(30,31)16-6-4-15(23)5-7-16/h2-8,13,24,28H,9-12H2,1H3

InChIKey

GTEGANCOBWUGSN-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-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]+	489.099406	212.8
[M+Na]+	511.081348	224.6
[M-H]-	487.084854	217.2
[M+NH4]+	506.125953	218.9
[M+K]+	527.055288	216.6
[M+H-H2O]+	471.089390	203.3
[M+HCOO]-	533.090331	220.8
[M+CH3COO]-	547.105981	236.1
[M+Na-2H]-	509.066796	218.4
[M]+	488.09158142	223.0
[M]-	488.09267858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.099406

212.8

[M+Na]+

511.081348

224.6

[M-H]-

487.084854

217.2

[M+NH4]+

506.125953

218.9

[M+K]+

527.055288

216.6

[M+H-H2O]+

471.089390

203.3

[M+HCOO]-

533.090331

220.8

[M+CH3COO]-

547.105981

236.1

[M+Na-2H]-

509.066796

218.4

[M]+

488.09158142

223.0

[M]-

488.09267858

223.0

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

607384-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe