CID 92011382

Dtxsid801337802

Structural Information

Molecular Formula
C14H11NO7S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)O)O
InChI
InChI=1S/C14H11NO7S/c16-12-6-5-8(23(20,21)22)7-10(12)13(17)15-11-4-2-1-3-9(11)14(18)19/h1-7,16H,(H,15,17)(H,18,19)(H,20,21,22)
InChIKey
BLAUTZFXHRPCBC-UHFFFAOYSA-N
Compound name
2-[(2-hydroxy-5-sulfobenzoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.02563 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.03291 170.0
[M+Na]+ 360.01485 176.3
[M-H]- 336.01835 173.1
[M+NH4]+ 355.05945 180.9
[M+K]+ 375.98879 172.7
[M+H-H2O]+ 320.02289 163.0
[M+HCOO]- 382.02383 184.0
[M+CH3COO]- 396.03948 201.2
[M+Na-2H]- 358.00030 172.2
[M]+ 337.02508 171.5
[M]- 337.02618 171.5
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

patents stripe