CID 10943347

2131-56-8

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

34
Patents

193.01974 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 138.3
[M+Na]+ 216.00896 146.4
[M-H]- 192.01246 142.4
[M+NH4]+ 211.05356 158.0
[M+K]+ 231.98290 142.9
[M+H-H2O]+ 176.01700 132.3
[M+HCOO]- 238.01794 158.5
[M+CH3COO]- 252.03359 182.6
[M+Na-2H]- 213.99441 141.8
[M]+ 193.01919 140.0
[M]- 193.02029 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