CID 456886

1-[(4-chlorophenyl)methyl]-n,n-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide

Structural Information

Molecular Formula
C23H24ClN3O5
SMILES
CC1=C(C=C(N1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(CCO)CCO
InChI
InChI=1S/C23H24ClN3O5/c1-16-21(23(30)25(10-12-28)11-13-29)14-22(18-4-8-20(9-5-18)27(31)32)26(16)15-17-2-6-19(24)7-3-17/h2-9,14,28-29H,10-13,15H2,1H3
InChIKey
ABONAXDKYJKXEB-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-N,N-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.14044 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14772 209.4
[M+Na]+ 480.12966 213.4
[M-H]- 456.13316 216.5
[M+NH4]+ 475.17426 216.9
[M+K]+ 496.10360 204.0
[M+H-H2O]+ 440.13770 204.6
[M+HCOO]- 502.13864 225.8
[M+CH3COO]- 516.15429 226.6
[M+Na-2H]- 478.11511 208.6
[M]+ 457.13989 212.6
[M]- 457.14099 212.6
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.