CID 456889

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

Structural Information

Molecular Formula
C22H21Cl2N3O5
SMILES
CC1=C(C=C(N1C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(CCO)CCO
InChI
InChI=1S/C22H21Cl2N3O5/c1-14-18(22(30)25(8-10-28)9-11-29)13-21(15-2-5-17(6-3-15)27(31)32)26(14)20-7-4-16(23)12-19(20)24/h2-7,12-13,28-29H,8-11H2,1H3
InChIKey
ZMVIDLVDPCOFNR-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-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

477.08582 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09310 211.5
[M+Na]+ 500.07504 216.9
[M-H]- 476.07854 218.2
[M+NH4]+ 495.11964 219.0
[M+K]+ 516.04898 207.1
[M+H-H2O]+ 460.08308 207.9
[M+HCOO]- 522.08402 223.2
[M+CH3COO]- 536.09967 228.7
[M+Na-2H]- 498.06049 209.7
[M]+ 477.08527 216.3
[M]- 477.08637 216.3
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.