CID 54593854

[cyclopropyl(isothiocyanato)methyl]cyclopropane

Structural Information

Molecular Formula
C8H11NS
SMILES
C1CC1C(C2CC2)N=C=S
InChI
InChI=1S/C8H11NS/c10-5-9-8(6-1-2-6)7-3-4-7/h6-8H,1-4H2
InChIKey
IYBYGPRXCBJXDA-UHFFFAOYSA-N
Compound name
[cyclopropyl(isothiocyanato)methyl]cyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

153.06122 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 136.6
[M+Na]+ 176.050438 143.4
[M-H]- 152.053944 144.8
[M+NH4]+ 171.095043 146.8
[M+K]+ 192.024378 141.7
[M+H-H2O]+ 136.058480 130.0
[M+HCOO]- 198.059421 154.4
[M+CH3COO]- 212.075071 192.7
[M+Na-2H]- 174.035886 138.3
[M]+ 153.06067142 140.4
[M]- 153.06176858 140.4
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