CID 21931591

2-amino-5-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2S
SMILES
CC1=CC(=C(S1)N)C(=O)O
InChI
InChI=1S/C6H7NO2S/c1-3-2-4(6(8)9)5(7)10-3/h2H,7H2,1H3,(H,8,9)
InChIKey
IRVJCXLYRSTUQW-UHFFFAOYSA-N
Compound name
2-amino-5-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

82
Patents

157.01974 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 130.0
[M+Na]+ 180.008958 139.2
[M-H]- 156.012464 132.9
[M+NH4]+ 175.053563 152.4
[M+K]+ 195.982898 136.7
[M+H-H2O]+ 140.017000 125.3
[M+HCOO]- 202.017941 149.2
[M+CH3COO]- 216.033591 174.1
[M+Na-2H]- 177.994406 130.5
[M]+ 157.01919142 130.4
[M]- 157.02028858 130.4
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