CID 15422

1-heptanethiol

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CCCCCCCS

InChI

InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChIKey

VPIAKHNXCOTPAY-UHFFFAOYSA-N

Compound name

heptane-1-thiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 12534
Patents: 132.09727 Da
Monoisotopic Mass: 3.9
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]+	133.10455	128.3
[M+Na]+	155.08649	135.2
[M-H]-	131.08999	128.7
[M+NH4]+	150.13109	151.2
[M+K]+	171.06043	134.0
[M+H-H2O]+	115.09453	123.7
[M+HCOO]-	177.09547	146.3
[M+CH3COO]-	191.11112	174.4
[M+Na-2H]-	153.07194	131.3
[M]+	132.09672	132.1
[M]-	132.09782	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe