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

34630
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 114.2
[M+Na]+ 122.00349 124.3
[M-H]- 98.006994 120.7
[M+NH4]+ 117.04809 133.5
[M+K]+ 137.97743 122.3
[M+H-H2O]+ 82.011530 108.2
[M+HCOO]- 144.01247 136.5
[M+CH3COO]- 158.02812 172.3
[M+Na-2H]- 119.98894 120.2
[M]+ 99.013721 117.4
[M]- 99.014819 117.4
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