CID 142108

36810-87-4

Structural Information

Molecular Formula
C6H9NOS
SMILES
C1CC(OC1)CN=C=S
InChI
InChI=1S/C6H9NOS/c9-5-7-4-6-2-1-3-8-6/h6H,1-4H2
InChIKey
CSFIFTGMGITVRE-UHFFFAOYSA-N
Compound name
2-(isothiocyanatomethyl)oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

143.04048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.047756 128.5
[M+Na]+ 166.029698 135.8
[M-H]- 142.033204 134.1
[M+NH4]+ 161.074303 151.4
[M+K]+ 182.003638 135.6
[M+H-H2O]+ 126.037740 123.3
[M+HCOO]- 188.038681 148.9
[M+CH3COO]- 202.054331 173.9
[M+Na-2H]- 164.015146 132.3
[M]+ 143.03993142 129.1
[M]- 143.04102858 129.1
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