CID 117679768

Methyl 4-amino-3-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=C(SC=C1N)C(=O)OC
InChI
InChI=1S/C7H9NO2S/c1-4-5(8)3-11-6(4)7(9)10-2/h3H,8H2,1-2H3
InChIKey
YRIRKBDOBLYWCY-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

171.0354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.04268 134.3
[M+Na]+ 194.02462 143.6
[M-H]- 170.02812 138.5
[M+NH4]+ 189.06922 157.0
[M+K]+ 209.99856 141.9
[M+H-H2O]+ 154.03266 129.2
[M+HCOO]- 216.03360 154.8
[M+CH3COO]- 230.04925 178.9
[M+Na-2H]- 192.01007 134.8
[M]+ 171.03485 136.9
[M]- 171.03595 136.9
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