CID 59547

2-(4-nitrophenylthio)acetic acid

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
AMSJBNMFXXARTQ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

73
Patents

213.00958 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 140.8
[M+Na]+ 235.998798 147.3
[M-H]- 212.002304 143.3
[M+NH4]+ 231.043403 158.1
[M+K]+ 251.972738 140.6
[M+H-H2O]+ 196.006840 139.4
[M+HCOO]- 258.007781 159.4
[M+CH3COO]- 272.023431 175.6
[M+Na-2H]- 233.984246 145.2
[M]+ 213.00903142 140.7
[M]- 213.01012858 140.7
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