CID 21698528

308831-93-8

Structural Information

Molecular Formula
C17H18N2O6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC
InChI
InChI=1S/C17H18N2O6S/c1-4-24-16(20)13-10(3)14(26-15(13)18-17(21)25-5-2)11-6-8-12(9-7-11)19(22)23/h6-9H,4-5H2,1-3H3,(H,18,21)
InChIKey
JKWXCLIILRALMG-UHFFFAOYSA-N
Compound name
ethyl 2-(ethoxycarbonylamino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

378.08856 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.095836 187.7
[M+Na]+ 401.077778 192.7
[M-H]- 377.081284 194.8
[M+NH4]+ 396.122383 200.5
[M+K]+ 417.051718 185.9
[M+H-H2O]+ 361.085820 184.4
[M+HCOO]- 423.086761 207.4
[M+CH3COO]- 437.102411 211.3
[M+Na-2H]- 399.063226 187.3
[M]+ 378.08801142 192.2
[M]- 378.08910858 192.2
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