CID 3726637

2-amino-4,5-dimethylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=C(SC(=C1C(=O)O)N)C
InChI
InChI=1S/C7H9NO2S/c1-3-4(2)11-6(8)5(3)7(9)10/h8H2,1-2H3,(H,9,10)
InChIKey
VYNRDZHHFONHMH-UHFFFAOYSA-N
Compound name
2-amino-4,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

171.0354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 133.9
[M+Na]+ 194.024618 143.5
[M-H]- 170.028124 136.9
[M+NH4]+ 189.069223 156.0
[M+K]+ 209.998558 140.8
[M+H-H2O]+ 154.032660 129.3
[M+HCOO]- 216.033601 152.7
[M+CH3COO]- 230.049251 178.3
[M+Na-2H]- 192.010066 133.3
[M]+ 171.03485142 135.0
[M]- 171.03594858 135.0
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