CID 11430884

3-chloro-n-[(e)-(2-nitrophenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide

Structural Information

Molecular Formula
C22H14ClN3O4S
SMILES
C1=CC=C(C=C1)OC2=CC3=C(C=C2)SC(=C3Cl)C(=O)N/N=C/C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C22H14ClN3O4S/c23-20-17-12-16(30-15-7-2-1-3-8-15)10-11-19(17)31-21(20)22(27)25-24-13-14-6-4-5-9-18(14)26(28)29/h1-13H,(H,25,27)/b24-13+
InChIKey
MVBWNYAFSWUPEE-ZMOGYAJESA-N
Compound name
3-chloro-N-[(E)-(2-nitrophenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.03937 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04665 204.9
[M+Na]+ 474.02859 211.3
[M-H]- 450.03209 216.9
[M+NH4]+ 469.07319 216.2
[M+K]+ 490.00253 200.9
[M+H-H2O]+ 434.03663 200.5
[M+HCOO]- 496.03757 223.7
[M+CH3COO]- 510.05322 226.4
[M+Na-2H]- 472.01404 209.4
[M]+ 451.03882 210.4
[M]- 451.03992 210.4
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.