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

221
Patents

116.98845 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.995726 118.6
[M+Na]+ 139.977668 127.3
[M-H]- 115.981174 121.1
[M+NH4]+ 135.022273 142.1
[M+K]+ 155.951608 127.1
[M+H-H2O]+ 99.985710 113.7
[M+HCOO]- 161.986651 140.3
[M+CH3COO]- 176.002301 169.4
[M+Na-2H]- 137.963116 123.2
[M]+ 116.98790142 121.7
[M]- 116.98899858 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