CID 116190927

1-isothiocyanato-1-methylcyclobutane

Structural Information

Molecular Formula
C6H9NS
SMILES
CC1(CCC1)N=C=S
InChI
InChI=1S/C6H9NS/c1-6(7-5-8)3-2-4-6/h2-4H2,1H3
InChIKey
RVKJUDYTCHFOGH-UHFFFAOYSA-N
Compound name
1-isothiocyanato-1-methylcyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

127.04557 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 120.7
[M+Na]+ 150.034788 126.6
[M-H]- 126.038294 125.7
[M+NH4]+ 145.079393 138.9
[M+K]+ 166.008728 128.3
[M+H-H2O]+ 110.042830 110.8
[M+HCOO]- 172.043771 140.0
[M+CH3COO]- 186.059421 177.2
[M+Na-2H]- 148.020236 125.9
[M]+ 127.04502142 129.5
[M]- 127.04611858 129.5
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