CID 15541848

Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
InChIKey
CXRJNUVDWUINBY-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

306.0674 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 168.6
[M+Na]+ 329.05662 175.6
[M-H]- 305.06012 175.6
[M+NH4]+ 324.10122 184.4
[M+K]+ 345.03056 167.8
[M+H-H2O]+ 289.06466 166.0
[M+HCOO]- 351.06560 189.2
[M+CH3COO]- 365.08125 199.0
[M+Na-2H]- 327.04207 168.9
[M]+ 306.06685 170.0
[M]- 306.06795 170.0
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