CID 351225

2-[(4-nitrophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C9H9NO4S
SMILES
CC(C(=O)O)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4S/c1-6(9(11)12)15-8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
InChIKey
ACSMBGHECSLDPA-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.02522 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 145.0
[M+Na]+ 250.014438 150.8
[M-H]- 226.017944 147.4
[M+NH4]+ 245.059043 161.7
[M+K]+ 265.988378 144.4
[M+H-H2O]+ 210.022480 143.5
[M+HCOO]- 272.023421 162.3
[M+CH3COO]- 286.039071 179.4
[M+Na-2H]- 247.999886 147.9
[M]+ 227.02467142 144.7
[M]- 227.02576858 144.7
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.