CID 23422874

2-[(4-cyanophenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC(=CC=C1C#N)SCC(=O)O
InChI
InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKey
KUQOJEIRBXLJNM-UHFFFAOYSA-N
Compound name
2-(4-cyanophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

193.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 144.6
[M+Na]+ 216.008958 154.8
[M-H]- 192.012464 147.6
[M+NH4]+ 211.053563 162.2
[M+K]+ 231.982898 151.4
[M+H-H2O]+ 176.017000 132.8
[M+HCOO]- 238.017941 158.8
[M+CH3COO]- 252.033591 191.3
[M+Na-2H]- 213.994406 146.9
[M]+ 193.01919142 141.5
[M]- 193.02028858 141.5
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

patents stripe