CID 135429943

Ethyl 2-anilino-4-oxo-4,5-dihydro-3-thiophenecarboxylate

Structural Information

Molecular Formula
C13H13NO3S
SMILES
CCOC(=O)C1=C(CSC1=NC2=CC=CC=C2)O
InChI
InChI=1S/C13H13NO3S/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3
InChIKey
PJMOPMXQAVHCTP-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

263.0616 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.068876 158.7
[M+Na]+ 286.050818 166.1
[M-H]- 262.054324 165.9
[M+NH4]+ 281.095423 177.5
[M+K]+ 302.024758 162.9
[M+H-H2O]+ 246.058860 152.1
[M+HCOO]- 308.059801 178.7
[M+CH3COO]- 322.075451 194.1
[M+Na-2H]- 284.036266 159.0
[M]+ 263.06105142 161.4
[M]- 263.06214858 161.4
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