CID 2777593

Methyl 4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=CSC(=C1)C(=O)OC
InChI
InChI=1S/C7H8O2S/c1-5-3-6(10-4-5)7(8)9-2/h3-4H,1-2H3
InChIKey
YUJMWNYIBNSQPL-UHFFFAOYSA-N
Compound name
methyl 4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

156.0245 Da
Monoisotopic Mass

2.2
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

literature stripe

Patent stripe

patents stripe