CID 55219589

1-isothiocyanato-1-methylcyclopropane

Structural Information

Molecular Formula
C5H7NS
SMILES
CC1(CC1)N=C=S
InChI
InChI=1S/C5H7NS/c1-5(2-3-5)6-4-7/h2-3H2,1H3
InChIKey
IXYSVTWPQJMXGP-UHFFFAOYSA-N
Compound name
1-isothiocyanato-1-methylcyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
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 128.4
[M-H]- 112.022644 124.8
[M+NH4]+ 131.063743 138.8
[M+K]+ 151.993078 127.1
[M+H-H2O]+ 96.027180 113.4
[M+HCOO]- 158.028121 139.8
[M+CH3COO]- 172.043771 174.8
[M+Na-2H]- 134.004586 124.9
[M]+ 113.02937142 122.3
[M]- 113.03046858 122.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe