CID 7131725

Methyl 5-amino-2-thiophenecarboxylate

Structural Information

Molecular Formula
C6H7NO2S
SMILES
COC(=O)C1=CC=C(S1)N
InChI
InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
InChIKey
NNQTUMGJWXJMIR-UHFFFAOYSA-N
Compound name
methyl 5-aminothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

183
Patents

157.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 130.4
[M+Na]+ 180.008958 139.3
[M-H]- 156.012464 134.4
[M+NH4]+ 175.053563 153.3
[M+K]+ 195.982898 137.8
[M+H-H2O]+ 140.017000 125.2
[M+HCOO]- 202.017941 151.3
[M+CH3COO]- 216.033591 174.8
[M+Na-2H]- 177.994406 132.0
[M]+ 157.01919142 132.2
[M]- 157.02028858 132.2
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