CID 5941121

624725-92-4

Structural Information

Molecular Formula
C27H21N5O2S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.11368 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.12096 209.4
[M+Na]+ 534.10290 223.0
[M+NH4]+ 529.14750 212.7
[M+K]+ 550.07684 212.5
[M-H]- 510.10640 208.6
[M+Na-2H]- 532.08835 216.5
[M]+ 511.11313 211.3
[M]- 511.11423 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.