CID 3055213

72117-59-0

Structural Information

Molecular Formula
C17H16N4O8S
SMILES
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H16N4O8S/c1-29-17(26)18-10-6-8-11(9-7-10)30(27,28)21-20-15(23)14(22)19-13-5-3-2-4-12(13)16(24)25/h2-9,21H,1H3,(H,18,26)(H,19,22)(H,20,23)(H,24,25)
InChIKey
OMXASAGCULWQFB-UHFFFAOYSA-N
Compound name
2-[[2-[2-[4-(methoxycarbonylamino)phenyl]sulfonylhydrazinyl]-2-oxoacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06888 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07616 193.0
[M+Na]+ 459.05810 194.7
[M-H]- 435.06160 197.5
[M+NH4]+ 454.10270 199.3
[M+K]+ 475.03204 193.5
[M+H-H2O]+ 419.06614 183.6
[M+HCOO]- 481.06708 210.2
[M+CH3COO]- 495.08273 230.0
[M+Na-2H]- 457.04355 196.0
[M]+ 436.06833 194.6
[M]- 436.06943 194.6
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.