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

152
Patents

131.0041 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.011376 122.9
[M+Na]+ 153.993318 131.2
[M-H]- 129.996824 125.2
[M+NH4]+ 149.037923 145.8
[M+K]+ 169.967258 130.7
[M+H-H2O]+ 114.001360 117.8
[M+HCOO]- 176.002301 144.3
[M+CH3COO]- 190.017951 173.1
[M+Na-2H]- 151.978766 127.0
[M]+ 131.00355142 126.5
[M]- 131.00464858 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