CID 3055210

72117-56-7

Structural Information

Molecular Formula
C15H12BrN3O6S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NNS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H12BrN3O6S/c16-9-5-7-10(8-6-9)26(24,25)19-18-14(21)13(20)17-12-4-2-1-3-11(12)15(22)23/h1-8,19H,(H,17,20)(H,18,21)(H,22,23)
InChIKey
PUYITLRNFXPNEV-UHFFFAOYSA-N
Compound name
2-[[2-[2-(4-bromophenyl)sulfonylhydrazinyl]-2-oxoacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.963 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.97028 176.6
[M+Na]+ 463.95222 183.3
[M-H]- 439.95572 183.6
[M+NH4]+ 458.99682 187.4
[M+K]+ 479.92616 171.2
[M+H-H2O]+ 423.96026 173.0
[M+HCOO]- 485.96120 191.6
[M+CH3COO]- 499.97685 222.2
[M+Na-2H]- 461.93767 181.5
[M]+ 440.96245 195.1
[M]- 440.96355 195.1
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.