CID 92463

Cyclopropyl isothiocyanate

Structural Information

Molecular Formula
C4H5NS
SMILES
C1CC1N=C=S
InChI
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey
JGFBQFKZKSSODQ-UHFFFAOYSA-N
Compound name
isothiocyanatocyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34568
Patents

99.01427 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 119.2
[M+Na]+ 122.00349 131.3
[M+NH4]+ 117.04809 129.3
[M+K]+ 137.97743 124.6
[M-H]- 98.006994 128.4
[M+Na-2H]- 119.98894 127.5
[M]+ 99.013721 124.9
[M]- 99.014819 124.9
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