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]+ 194.02702 136.2
[M+Na]+ 216.00896 147.3
[M+NH4]+ 211.05356 141.0
[M+K]+ 231.98290 137.3
[M-H]- 192.01246 130.4
[M+Na-2H]- 213.99441 139.5
[M]+ 193.01919 135.6
[M]- 193.02029 135.6
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