CID 366598

Nsc635224

Structural Information

Molecular Formula
C15H11NO7S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO7S/c17-14(18)9-5-6-10(12(7-9)16(21)22)8-24(23)13-4-2-1-3-11(13)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKey
YEEABRACQSSZKG-UHFFFAOYSA-N
Compound name
4-[(2-carboxyphenyl)sulfinylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.02563 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03291 172.5
[M+Na]+ 372.01485 176.9
[M-H]- 348.01835 176.5
[M+NH4]+ 367.05945 182.6
[M+K]+ 387.98879 169.3
[M+H-H2O]+ 332.02289 169.2
[M+HCOO]- 394.02383 187.5
[M+CH3COO]- 408.03948 198.8
[M+Na-2H]- 370.00030 173.6
[M]+ 349.02508 172.7
[M]- 349.02618 172.7
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.