CID 45163

63906-52-5

Structural Information

Molecular Formula
C3H3NO2S
SMILES
C(C(=O)O)SC#N
InChI
InChI=1S/C3H3NO2S/c4-2-7-1-3(5)6/h1H2,(H,5,6)
InChIKey
WYAUHKUSKIIGEI-UHFFFAOYSA-N
Compound name
2-thiocyanatoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

241
Patents

116.98845 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.99573 122.4
[M+Na]+ 139.97767 132.3
[M-H]- 115.98117 123.3
[M+NH4]+ 135.02227 142.8
[M+K]+ 155.95161 132.0
[M+H-H2O]+ 99.985710 111.9
[M+HCOO]- 161.98665 136.9
[M+CH3COO]- 176.00230 178.4
[M+Na-2H]- 137.96312 125.9
[M]+ 116.98790 119.4
[M]- 116.98900 119.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe