PubChemLite - 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]+	489.09941	212.8
[M+Na]+	511.08135	224.6
[M-H]-	487.08485	217.2
[M+NH4]+	506.12595	218.9
[M+K]+	527.05529	216.6
[M+H-H2O]+	471.08939	203.3
[M+HCOO]-	533.09033	220.8
[M+CH3COO]-	547.10598	236.1
[M+Na-2H]-	509.06680	218.4
[M]+	488.09158	223.0
[M]-	488.09268	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09941

212.8

[M+Na]+

511.08135

224.6

[M-H]-

487.08485

217.2

[M+NH4]+

506.12595

218.9

[M+K]+

527.05529

216.6

[M+H-H2O]+

471.08939

203.3

[M+HCOO]-

533.09033

220.8

[M+CH3COO]-

547.10598

236.1

[M+Na-2H]-

509.06680

218.4

[M]+

488.09158

223.0

[M]-

488.09268

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

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