CID 121599804

Methyl 4-(propan-2-yl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC(C)C1=CSC=C1C(=O)OC
InChI
InChI=1S/C9H12O2S/c1-6(2)7-4-12-5-8(7)9(10)11-3/h4-6H,1-3H3
InChIKey
HELVMKYGOJKQJR-UHFFFAOYSA-N
Compound name
methyl 4-propan-2-ylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.063076 139.9
[M+Na]+ 207.045018 148.2
[M-H]- 183.048524 144.3
[M+NH4]+ 202.089623 162.4
[M+K]+ 223.018958 147.1
[M+H-H2O]+ 167.053060 134.9
[M+HCOO]- 229.054001 158.5
[M+CH3COO]- 243.069651 180.6
[M+Na-2H]- 205.030466 139.4
[M]+ 184.05525142 144.1
[M]- 184.05634858 144.1
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

No patent data available for this compound.