CID 366585

Nsc635211

Structural Information

Molecular Formula
C15H11NO8S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO8S/c17-14(18)9-5-6-10(12(7-9)16(21)22)8-25(23,24)13-4-2-1-3-11(13)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKey
RFFSENHRZUIDJC-UHFFFAOYSA-N
Compound name
4-[(2-carboxyphenyl)sulfonylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.02054 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02782 174.8
[M+Na]+ 388.00976 179.7
[M-H]- 364.01326 179.0
[M+NH4]+ 383.05436 184.2
[M+K]+ 403.98370 172.3
[M+H-H2O]+ 348.01780 171.8
[M+HCOO]- 410.01874 189.6
[M+CH3COO]- 424.03439 199.6
[M+Na-2H]- 385.99521 178.9
[M]+ 365.01999 175.7
[M]- 365.02109 175.7
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.