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]+ 185.06308 139.9
[M+Na]+ 207.04502 148.2
[M-H]- 183.04852 144.3
[M+NH4]+ 202.08962 162.4
[M+K]+ 223.01896 147.1
[M+H-H2O]+ 167.05306 134.9
[M+HCOO]- 229.05400 158.5
[M+CH3COO]- 243.06965 180.6
[M+Na-2H]- 205.03047 139.4
[M]+ 184.05525 144.1
[M]- 184.05635 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.