CID 366608

Nsc635234

Structural Information

Molecular Formula
C15H11NO6S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO6S/c17-14(18)9-5-6-10(12(7-9)16(21)22)8-23-13-4-2-1-3-11(13)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKey
WZSIIRJPQOYZQH-UHFFFAOYSA-N
Compound name
4-[(2-carboxyphenyl)sulfanylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0307 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03798 170.7
[M+Na]+ 356.01992 175.6
[M-H]- 332.02342 174.7
[M+NH4]+ 351.06452 181.8
[M+K]+ 371.99386 167.3
[M+H-H2O]+ 316.02796 167.5
[M+HCOO]- 378.02890 186.4
[M+CH3COO]- 392.04455 196.5
[M+Na-2H]- 354.00537 172.4
[M]+ 333.03015 170.8
[M]- 333.03125 170.8
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.