CID 2760113

Methyl 5-p-tolylthiophene-2-carboxylate

Structural Information

Molecular Formula
C13H12O2S
SMILES
CC1=CC=C(C=C1)C2=CC=C(S2)C(=O)OC
InChI
InChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3
InChIKey
CMVNPQABPHBXIY-UHFFFAOYSA-N
Compound name
methyl 5-(4-methylphenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

232.0558 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06308 150.7
[M+Na]+ 255.04502 160.1
[M-H]- 231.04852 158.6
[M+NH4]+ 250.08962 171.4
[M+K]+ 271.01896 156.9
[M+H-H2O]+ 215.05306 144.8
[M+HCOO]- 277.05400 170.9
[M+CH3COO]- 291.06965 188.3
[M+Na-2H]- 253.03047 151.2
[M]+ 232.05525 155.0
[M]- 232.05635 155.0
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