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

296
Patents

116.98845 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.995726 122.4
[M+Na]+ 139.977668 132.3
[M-H]- 115.981174 123.3
[M+NH4]+ 135.022273 142.8
[M+K]+ 155.951608 132.0
[M+H-H2O]+ 99.985710 111.9
[M+HCOO]- 161.986651 136.9
[M+CH3COO]- 176.002301 178.4
[M+Na-2H]- 137.963116 125.9
[M]+ 116.98790142 119.4
[M]- 116.98899858 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