CID 10943347

2-(4-isothiocyanatophenyl)acetic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC(=CC=C1CC(=O)O)N=C=S
InChI
InChI=1S/C9H7NO2S/c11-9(12)5-7-1-3-8(4-2-7)10-6-13/h1-4H,5H2,(H,11,12)
InChIKey
HQHRFCZZJLWJKI-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

193.01974 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 138.3
[M+Na]+ 216.008958 146.4
[M-H]- 192.012464 142.4
[M+NH4]+ 211.053563 158.0
[M+K]+ 231.982898 142.9
[M+H-H2O]+ 176.017000 132.3
[M+HCOO]- 238.017941 158.5
[M+CH3COO]- 252.033591 182.6
[M+Na-2H]- 213.994406 141.8
[M]+ 193.01919142 140.0
[M]- 193.02028858 140.0
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