CID 140795

Methyl 2-isothiocyanatoacetate

Structural Information

Molecular Formula
C4H5NO2S
SMILES
COC(=O)CN=C=S
InChI
InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
InChIKey
GOWGDPFDGIPFIK-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

131.0041 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.01138 122.9
[M+Na]+ 153.99332 131.2
[M-H]- 129.99682 125.2
[M+NH4]+ 149.03792 145.8
[M+K]+ 169.96726 130.7
[M+H-H2O]+ 114.00136 117.8
[M+HCOO]- 176.00230 144.3
[M+CH3COO]- 190.01795 173.1
[M+Na-2H]- 151.97877 127.0
[M]+ 131.00355 126.5
[M]- 131.00465 126.5
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