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]+ 228.03250 145.0
[M+Na]+ 250.01444 150.8
[M-H]- 226.01794 147.4
[M+NH4]+ 245.05904 161.7
[M+K]+ 265.98838 144.4
[M+H-H2O]+ 210.02248 143.5
[M+HCOO]- 272.02342 162.3
[M+CH3COO]- 286.03907 179.4
[M+Na-2H]- 247.99989 147.9
[M]+ 227.02467 144.7
[M]- 227.02577 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.