PubChemLite - 624725-92-4 (C27H21N5O2S2)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=NN(C=C2/C=C(\C#N)/C3=NC4=CC=CC=C4S3)C5=CC=CC=C5

InChI

InChI=1S/C27H21N5O2S2/c1-31(2)36(33,34)23-14-12-19(13-15-23)26-21(18-32(30-26)22-8-4-3-5-9-22)16-20(17-28)27-29-24-10-6-7-11-25(24)35-27/h3-16,18H,1-2H3/b20-16+

InChIKey

OQSYOQRGVANCEV-CAPFRKAQSA-N

Compound name

4-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

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]+	512.12096	239.6
[M+Na]+	534.10290	251.6
[M-H]-	510.10640	248.5
[M+NH4]+	529.14750	246.2
[M+K]+	550.07684	242.0
[M+H-H2O]+	494.11094	224.0
[M+HCOO]-	556.11188	247.2
[M+CH3COO]-	570.12753	245.2
[M+Na-2H]-	532.08835	236.2
[M]+	511.11313	239.9
[M]-	511.11423	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.12096

239.6

[M+Na]+

534.10290

251.6

[M-H]-

510.10640

248.5

[M+NH4]+

529.14750

246.2

[M+K]+

550.07684

242.0

[M+H-H2O]+

494.11094

224.0

[M+HCOO]-

556.11188

247.2

[M+CH3COO]-

570.12753

245.2

[M+Na-2H]-

532.08835

236.2

[M]+

511.11313

239.9

[M]-

511.11423

239.9

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

624725-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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