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]+ 128.05285 119.8
[M+Na]+ 150.03479 125.0
[M-H]- 126.03829 124.5
[M+NH4]+ 145.07939 136.1
[M+K]+ 166.00873 126.7
[M+H-H2O]+ 110.04283 108.6
[M+HCOO]- 172.04377 139.2
[M+CH3COO]- 186.05942 177.6
[M+Na-2H]- 148.02024 123.9
[M]+ 127.04502 128.3
[M]- 127.04612 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