CID 689076

4-[(carboxymethyl)sulfanyl]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H7NO6S
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
JTCYKOZBAMATGW-UHFFFAOYSA-N
Compound name
4-(carboxymethylsulfanyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

256.99942 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.00670 149.3
[M+Na]+ 279.98864 155.2
[M-H]- 255.99214 150.5
[M+NH4]+ 275.03324 163.9
[M+K]+ 295.96258 148.3
[M+H-H2O]+ 239.99668 147.8
[M+HCOO]- 301.99762 165.6
[M+CH3COO]- 316.01327 181.2
[M+Na-2H]- 277.97409 151.8
[M]+ 256.99887 149.5
[M]- 256.99997 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe