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]+ 128.05285 120.7
[M+Na]+ 150.03479 126.6
[M-H]- 126.03829 125.7
[M+NH4]+ 145.07939 138.9
[M+K]+ 166.00873 128.3
[M+H-H2O]+ 110.04283 110.8
[M+HCOO]- 172.04377 140.0
[M+CH3COO]- 186.05942 177.2
[M+Na-2H]- 148.02024 125.9
[M]+ 127.04502 129.5
[M]- 127.04612 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