CID 7848

1-propanethiol

Structural Information

Molecular Formula

SMILES

CCCS

InChI

InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

InChIKey

SUVIGLJNEAMWEG-UHFFFAOYSA-N

Compound name

propane-1-thiol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 121
References: 90652
Patents: 76.03467 Da
Monoisotopic Mass: 1.8
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]+	77.041946	110.3
[M+Na]+	99.023888	118.9
[M-H]-	75.027394	111.5
[M+NH4]+	94.068493	135.4
[M+K]+	114.99783	118.7
[M+H-H2O]+	59.031930	106.5
[M+HCOO]-	121.03287	129.6
[M+CH3COO]-	135.04852	162.3
[M+Na-2H]-	97.009336	115.3
[M]+	76.034121	112.5
[M]-	76.035219	112.5

Literature stripe

literature stripe

Patent stripe

patents stripe