CID 675878

Methyl-2-amino-5-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=CC(=C(S1)N)C(=O)OC
InChI
InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey
GHPDMFBHITXJAZ-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

196
Patents

171.0354 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe