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: 2
Patents: 116.06597 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	117.07325	117.9
[M+Na]+	139.05519	124.0
[M-H]-	115.05869	121.8
[M+NH4]+	134.09979	136.5
[M+K]+	155.02913	126.0
[M+H-H2O]+	99.063230	109.1
[M+HCOO]-	161.06417	134.7
[M+CH3COO]-	175.07982	172.6
[M+Na-2H]-	137.04064	122.7
[M]+	116.06542	127.3
[M]-	116.06652	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe