CID 15955347

Chembl200327

Structural Information

Molecular Formula
C18H19N3O7S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O7S2/c1-2-28-17(22)15-13-5-3-4-6-14(13)29-16(15)19-18(23)20-30(26,27)12-9-7-11(8-10-12)21(24)25/h7-10H,2-6H2,1H3,(H2,19,20,23)
InChIKey
GKVLNEIANLMABO-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-nitrophenyl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.06644 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07372 197.5
[M+Na]+ 476.05566 198.6
[M-H]- 452.05916 202.9
[M+NH4]+ 471.10026 206.7
[M+K]+ 492.02960 190.7
[M+H-H2O]+ 436.06370 194.7
[M+HCOO]- 498.06464 208.0
[M+CH3COO]- 512.08029 221.7
[M+Na-2H]- 474.04111 202.7
[M]+ 453.06589 197.4
[M]- 453.06699 197.4
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

No patent data available for this compound.