CID 71683322

Methyl 5-amino-4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=C(SC=C1C(=O)OC)N
InChI
InChI=1S/C7H9NO2S/c1-4-5(7(9)10-2)3-11-6(4)8/h3H,8H2,1-2H3
InChIKey
CQZPEBDZIWYWEL-UHFFFAOYSA-N
Compound name
methyl 5-amino-4-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

171.0354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 134.3
[M+Na]+ 194.024618 143.6
[M-H]- 170.028124 138.5
[M+NH4]+ 189.069223 157.0
[M+K]+ 209.998558 141.9
[M+H-H2O]+ 154.032660 129.2
[M+HCOO]- 216.033601 154.8
[M+CH3COO]- 230.049251 178.9
[M+Na-2H]- 192.010066 134.8
[M]+ 171.03485142 136.9
[M]- 171.03594858 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