CID 12408875

16406-94-3

Structural Information

Molecular Formula

C₅H₆S₂

SMILES

C1=CSC=C1CS

InChI

InChI=1S/C5H6S2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2

InChIKey

DFLKSYRDWXWBBL-UHFFFAOYSA-N

Compound name

thiophen-3-ylmethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 129.99109 Da
Monoisotopic Mass: 1.7
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]+	130.998366	121.3
[M+Na]+	152.980308	131.4
[M-H]-	128.983814	125.7
[M+NH4]+	148.024913	146.1
[M+K]+	168.954248	128.8
[M+H-H2O]+	112.988350	116.9
[M+HCOO]-	174.989291	136.9
[M+CH3COO]-	189.004941	168.8
[M+Na-2H]-	150.965756	122.9
[M]+	129.99054142	123.8
[M]-	129.99163858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe