CID 13553083

Methyl 4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=CSC=C1C(=O)OC
InChI
InChI=1S/C7H8O2S/c1-5-3-10-4-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey
FCKSGPKSSPUXOP-UHFFFAOYSA-N
Compound name
methyl 4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

156.0245 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 130.4
[M+Na]+ 179.01372 140.0
[M-H]- 155.01722 135.1
[M+NH4]+ 174.05832 154.2
[M+K]+ 194.98766 138.8
[M+H-H2O]+ 139.02176 125.8
[M+HCOO]- 201.02270 150.8
[M+CH3COO]- 215.03835 173.7
[M+Na-2H]- 176.99917 132.1
[M]+ 156.02395 134.6
[M]- 156.02505 134.6
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