CID 45089562

785803-73-8

Structural Information

Molecular Formula
C7H7NO4S
SMILES
COC(=O)C1=C(C=C(S1)C(=O)O)N
InChI
InChI=1S/C7H7NO4S/c1-12-7(11)5-3(8)2-4(13-5)6(9)10/h2H,8H2,1H3,(H,9,10)
InChIKey
URDKTIQHWDIECK-UHFFFAOYSA-N
Compound name
4-amino-5-methoxycarbonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.00958 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 140.4
[M+Na]+ 223.998798 148.7
[M-H]- 200.002304 143.1
[M+NH4]+ 219.043403 160.6
[M+K]+ 239.972738 147.0
[M+H-H2O]+ 184.006840 135.2
[M+HCOO]- 246.007781 158.9
[M+CH3COO]- 260.023431 180.8
[M+Na-2H]- 221.984246 139.6
[M]+ 201.00903142 142.6
[M]- 201.01012858 142.6
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