CID 9637736

359599-30-7

Structural Information

Molecular Formula
C21H17BrN2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C21H17BrN2O4S/c1-15-6-12-18(13-7-15)29(26,27)24-23-14-16-8-10-17(11-9-16)28-21(25)19-4-2-3-5-20(19)22/h2-14,24H,1H3/b23-14+
InChIKey
CGTBRYZSWZWSGX-OEAKJJBVSA-N
Compound name
[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.00925 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.016526 192.5
[M+Na]+ 494.998468 201.7
[M-H]- 471.001974 205.3
[M+NH4]+ 490.043073 204.4
[M+K]+ 510.972408 188.9
[M+H-H2O]+ 455.006510 188.8
[M+HCOO]- 517.007451 210.5
[M+CH3COO]- 531.023101 230.6
[M+Na-2H]- 492.983916 197.9
[M]+ 472.00870142 214.6
[M]- 472.00979858 214.6
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.