CID 80408

2-thiophenemethanethiol

Structural Information

Molecular Formula
C5H6S2
SMILES
C1=CSC(=C1)CS
InChI
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChIKey
GCZQHDFWKVMZOE-UHFFFAOYSA-N
Compound name
thiophen-2-ylmethanethiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

822
Patents

129.99109 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.99837 121.3
[M+Na]+ 152.98031 131.4
[M-H]- 128.98381 125.7
[M+NH4]+ 148.02491 146.1
[M+K]+ 168.95425 128.8
[M+H-H2O]+ 112.98835 116.9
[M+HCOO]- 174.98929 136.9
[M+CH3COO]- 189.00494 168.8
[M+Na-2H]- 150.96576 122.9
[M]+ 129.99054 123.8
[M]- 129.99164 123.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe