CID 14154198

3-methoxy-5-phenylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H10O3S
SMILES
COC1=C(SC(=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H10O3S/c1-15-9-7-10(16-11(9)12(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
InChIKey
SHXNBNKHMSBRTL-UHFFFAOYSA-N
Compound name
3-methoxy-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

234.03506 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.042336 149.7
[M+Na]+ 257.024278 158.7
[M-H]- 233.027784 156.2
[M+NH4]+ 252.068883 169.4
[M+K]+ 272.998218 155.4
[M+H-H2O]+ 217.032320 144.0
[M+HCOO]- 279.033261 168.9
[M+CH3COO]- 293.048911 185.5
[M+Na-2H]- 255.009726 150.4
[M]+ 234.03451142 153.3
[M]- 234.03560858 153.3
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