CID 12323209

40808-21-7

Structural Information

Molecular Formula
C12H10O2S
SMILES
CC1=CC=C(C=C1)C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C12H10O2S/c1-8-2-4-9(5-3-8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
HAJCITVNZKDTPX-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

218.04015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04743 146.2
[M+Na]+ 241.02937 155.5
[M-H]- 217.03287 152.7
[M+NH4]+ 236.07397 166.7
[M+K]+ 257.00331 151.5
[M+H-H2O]+ 201.03741 140.7
[M+HCOO]- 263.03835 165.1
[M+CH3COO]- 277.05400 183.4
[M+Na-2H]- 239.01482 146.8
[M]+ 218.03960 148.4
[M]- 218.04070 148.4
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

No patent data available for this compound.