CID 2795403

6068-90-2

Structural Information

Molecular Formula
C5H7NS
SMILES
C1CC1CN=C=S
InChI
InChI=1S/C5H7NS/c7-4-6-3-5-1-2-5/h5H,1-3H2
InChIKey
YRJONJBJAYHHQB-UHFFFAOYSA-N
Compound name
isothiocyanatomethylcyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

147
Patents

113.02992 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.037196 118.3
[M+Na]+ 136.019138 128.0
[M-H]- 112.022644 124.7
[M+NH4]+ 131.063743 137.1
[M+K]+ 151.993078 125.7
[M+H-H2O]+ 96.027180 112.1
[M+HCOO]- 158.028121 140.3
[M+CH3COO]- 172.043771 175.2
[M+Na-2H]- 134.004586 123.8
[M]+ 113.02937142 121.9
[M]- 113.03046858 121.9
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