CID 2795403

Cyclopropylmethyl isothiocyanate

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

111
Patents

113.02992 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.03720 122.9
[M+Na]+ 136.01914 134.8
[M+NH4]+ 131.06374 132.9
[M+K]+ 151.99308 127.9
[M-H]- 112.02264 132.0
[M+Na-2H]- 134.00459 131.0
[M]+ 113.02937 128.6
[M]- 113.03047 128.6
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