CID 14113888

3-methyl-5-phenylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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

literature stripe

Patent stripe

patents stripe