CID 2759761

37572-23-9

Structural Information

Molecular Formula
C13H13NO3S
SMILES
COC1=CC=C(C=C1)C2=CC(=C(S2)C(=O)OC)N
InChI
InChI=1S/C13H13NO3S/c1-16-9-5-3-8(4-6-9)11-7-10(14)12(18-11)13(15)17-2/h3-7H,14H2,1-2H3
InChIKey
CBUIWNUZMRQRPZ-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

263.0616 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06888 158.1
[M+Na]+ 286.05082 167.0
[M-H]- 262.05432 165.5
[M+NH4]+ 281.09542 177.0
[M+K]+ 302.02476 163.8
[M+H-H2O]+ 246.05886 151.7
[M+HCOO]- 308.05980 178.7
[M+CH3COO]- 322.07545 195.9
[M+Na-2H]- 284.03627 157.7
[M]+ 263.06105 162.4
[M]- 263.06215 162.4
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