CID 714372

20873-58-9

Structural Information

Molecular Formula
C6H6O2S2
SMILES
CSC1=CC=C(S1)C(=O)O
InChI
InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
FWFWUSLBIIIIEN-UHFFFAOYSA-N
Compound name
5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

121
Patents

173.98093 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.98821 133.0
[M+Na]+ 196.97015 142.4
[M-H]- 172.97365 135.9
[M+NH4]+ 192.01475 155.2
[M+K]+ 212.94409 139.0
[M+H-H2O]+ 156.97819 128.5
[M+HCOO]- 218.97913 146.2
[M+CH3COO]- 232.99478 173.8
[M+Na-2H]- 194.95560 132.4
[M]+ 173.98038 135.8
[M]- 173.98148 135.8
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

No patent data available for this compound.