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]+ 202.01686 140.4
[M+Na]+ 223.99880 148.7
[M-H]- 200.00230 143.1
[M+NH4]+ 219.04340 160.6
[M+K]+ 239.97274 147.0
[M+H-H2O]+ 184.00684 135.2
[M+HCOO]- 246.00778 158.9
[M+CH3COO]- 260.02343 180.8
[M+Na-2H]- 221.98425 139.6
[M]+ 201.00903 142.6
[M]- 201.01013 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