CID 20434734

(isothiocyanatomethyl)cyclobutane

Structural Information

Molecular Formula
C6H9NS
SMILES
C1CC(C1)CN=C=S
InChI
InChI=1S/C6H9NS/c8-5-7-4-6-2-1-3-6/h6H,1-4H2
InChIKey
HYMZCCICUDKGMW-UHFFFAOYSA-N
Compound name
isothiocyanatomethylcyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

127.04557 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 119.8
[M+Na]+ 150.034788 125.0
[M-H]- 126.038294 124.5
[M+NH4]+ 145.079393 136.1
[M+K]+ 166.008728 126.7
[M+H-H2O]+ 110.042830 108.6
[M+HCOO]- 172.043771 139.2
[M+CH3COO]- 186.059421 177.6
[M+Na-2H]- 148.020236 123.9
[M]+ 127.04502142 128.3
[M]- 127.04611858 128.3
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