CID 456887

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

Structural Information

Molecular Formula
C22H22ClN3O5
SMILES
CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(CCO)CCO
InChI
InChI=1S/C22H22ClN3O5/c1-15-18(22(29)24(10-12-27)11-13-28)14-21(16-6-8-17(9-7-16)26(30)31)25(15)20-5-3-2-4-19(20)23/h2-9,14,27-28H,10-13H2,1H3
InChIKey
RZJRVWKCSXPYOY-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-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

443.1248 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13208 204.8
[M+Na]+ 466.11402 209.2
[M-H]- 442.11752 212.1
[M+NH4]+ 461.15862 212.9
[M+K]+ 482.08796 200.0
[M+H-H2O]+ 426.12206 200.2
[M+HCOO]- 488.12300 221.6
[M+CH3COO]- 502.13865 223.7
[M+Na-2H]- 464.09947 204.5
[M]+ 443.12425 207.6
[M]- 443.12535 207.6
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.