CID 3018572

75180-41-5

Structural Information

Molecular Formula
C11H11NS
SMILES
C1CC1(CN=C=S)C2=CC=CC=C2
InChI
InChI=1S/C11H11NS/c13-9-12-8-11(6-7-11)10-4-2-1-3-5-10/h1-5H,6-8H2
InChIKey
LOQAGKKIXWJZSJ-UHFFFAOYSA-N
Compound name
[1-(isothiocyanatomethyl)cyclopropyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

189.06122 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.068496 136.2
[M+Na]+ 212.050438 145.6
[M-H]- 188.053944 145.1
[M+NH4]+ 207.095043 153.7
[M+K]+ 228.024378 142.6
[M+H-H2O]+ 172.058480 129.9
[M+HCOO]- 234.059421 158.1
[M+CH3COO]- 248.075071 187.5
[M+Na-2H]- 210.035886 142.7
[M]+ 189.06067142 140.0
[M]- 189.06176858 140.0
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