CID 366597

110046-46-3

Structural Information

Molecular Formula
C14H12N2O5S
SMILES
C1=CC(=CC=C1N)S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O5S/c15-11-3-5-12(6-4-11)22(21)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)
InChIKey
XGZQLGBCPUKLKN-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfinylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0467 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05398 167.1
[M+Na]+ 343.03592 172.2
[M-H]- 319.03942 172.1
[M+NH4]+ 338.08052 179.0
[M+K]+ 359.00986 163.9
[M+H-H2O]+ 303.04396 163.7
[M+HCOO]- 365.04490 184.7
[M+CH3COO]- 379.06055 198.3
[M+Na-2H]- 341.02137 169.1
[M]+ 320.04615 165.6
[M]- 320.04725 165.6
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.