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]+ 154.06850 136.6
[M+Na]+ 176.05044 143.4
[M-H]- 152.05394 144.8
[M+NH4]+ 171.09504 146.8
[M+K]+ 192.02438 141.7
[M+H-H2O]+ 136.05848 130.0
[M+HCOO]- 198.05942 154.4
[M+CH3COO]- 212.07507 192.7
[M+Na-2H]- 174.03589 138.3
[M]+ 153.06067 140.4
[M]- 153.06177 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