CID 9637736

4-(2-((4-methylphenyl)sulfonyl)carbohydrazonoyl)phenyl 2-bromobenzoate

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]+ 473.01653 192.5
[M+Na]+ 494.99847 201.7
[M-H]- 471.00197 205.3
[M+NH4]+ 490.04307 204.4
[M+K]+ 510.97241 188.9
[M+H-H2O]+ 455.00651 188.8
[M+HCOO]- 517.00745 210.5
[M+CH3COO]- 531.02310 230.6
[M+Na-2H]- 492.98392 197.9
[M]+ 472.00870 214.6
[M]- 472.00980 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.