CID 552246

Methoxycarbonyl isothiocyanate

Structural Information

Molecular Formula
C3H3NO2S
SMILES
COC(=O)N=C=S
InChI
InChI=1S/C3H3NO2S/c1-6-3(5)4-2-7/h1H3
InChIKey
LBFAAYMITJMZOC-UHFFFAOYSA-N
Compound name
methyl N-(sulfanylidenemethylidene)carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

158
Patents

116.98845 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.99573 118.6
[M+Na]+ 139.97767 127.3
[M-H]- 115.98117 121.1
[M+NH4]+ 135.02227 142.1
[M+K]+ 155.95161 127.1
[M+H-H2O]+ 99.985710 113.7
[M+HCOO]- 161.98665 140.3
[M+CH3COO]- 176.00230 169.4
[M+Na-2H]- 137.96312 123.2
[M]+ 116.98790 121.7
[M]- 116.98900 121.7
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