CID 22572175

4-mercapto-5-methyl-3(2h)-thiophenone

Structural Information

Molecular Formula
C5H6OS2
SMILES
CC1=C(C(=O)CS1)S
InChI
InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChIKey
PQKQGARVVUSJKY-UHFFFAOYSA-N
Compound name
5-methyl-4-sulfanylthiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

145.98601 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.99329 124.9
[M+Na]+ 168.97523 135.5
[M-H]- 144.97873 129.5
[M+NH4]+ 164.01983 149.3
[M+K]+ 184.94917 132.8
[M+H-H2O]+ 128.98327 120.8
[M+HCOO]- 190.98421 139.2
[M+CH3COO]- 204.99986 172.2
[M+Na-2H]- 166.96068 124.6
[M]+ 145.98546 127.4
[M]- 145.98656 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe