CID 1076762

Ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C18H17ClN2O5S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H17ClN2O5S/c1-2-26-18(23)15-11-5-3-4-6-14(11)27-17(15)20-16(22)10-7-8-12(19)13(9-10)21(24)25/h7-9H,2-6H2,1H3,(H,20,22)
InChIKey
UUQQDPAUPUZHMV-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.05466 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06194 192.5
[M+Na]+ 431.04388 196.7
[M-H]- 407.04738 199.4
[M+NH4]+ 426.08848 205.6
[M+K]+ 447.01782 188.1
[M+H-H2O]+ 391.05192 191.0
[M+HCOO]- 453.05286 204.2
[M+CH3COO]- 467.06851 215.0
[M+Na-2H]- 429.02933 192.6
[M]+ 408.05411 194.8
[M]- 408.05521 194.8
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

No patent data available for this compound.