CID 698230

43028-57-5

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=CC=C2)N
InChI
InChI=1S/C15H16N2O3S/c1-3-20-15(19)11-9(2)12(21-13(11)16)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18)
InChIKey
QQDPRGVPYOPPBA-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

22
Patents

304.08817 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 170.6
[M+Na]+ 327.07739 177.5
[M-H]- 303.08089 177.4
[M+NH4]+ 322.12199 187.1
[M+K]+ 343.05133 173.8
[M+H-H2O]+ 287.08543 163.3
[M+HCOO]- 349.08637 190.4
[M+CH3COO]- 363.10202 206.4
[M+Na-2H]- 325.06284 168.7
[M]+ 304.08762 173.3
[M]- 304.08872 173.3
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