CID 123229486

(1-methylcyclobutyl)methanethiol

Structural Information

Molecular Formula
C6H12S
SMILES
CC1(CCC1)CS
InChI
InChI=1S/C6H12S/c1-6(5-7)3-2-4-6/h7H,2-5H2,1H3
InChIKey
ICRIGOBECLDITC-UHFFFAOYSA-N
Compound name
(1-methylcyclobutyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

116.06597 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.073246 117.9
[M+Na]+ 139.055188 124.0
[M-H]- 115.058694 121.8
[M+NH4]+ 134.099793 136.5
[M+K]+ 155.029128 126.0
[M+H-H2O]+ 99.063230 109.1
[M+HCOO]- 161.064171 134.7
[M+CH3COO]- 175.079821 172.6
[M+Na-2H]- 137.040636 122.7
[M]+ 116.06542142 127.3
[M]- 116.06651858 127.3
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