CID 456881

[1-(2-chlorophenyl)-2-methyl-5-(4-nitrophenyl)pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C23H23ClN4O3
SMILES
CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N4CCN(CC4)C
InChI
InChI=1S/C23H23ClN4O3/c1-16-19(23(29)26-13-11-25(2)12-14-26)15-22(17-7-9-18(10-8-17)28(30)31)27(16)21-6-4-3-5-20(21)24/h3-10,15H,11-14H2,1-2H3
InChIKey
HHQVLTMVMAXDFJ-UHFFFAOYSA-N
Compound name
[1-(2-chlorophenyl)-2-methyl-5-(4-nitrophenyl)pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.14587 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15315 207.1
[M+Na]+ 461.13509 212.0
[M-H]- 437.13859 215.5
[M+NH4]+ 456.17969 213.2
[M+K]+ 477.10903 201.1
[M+H-H2O]+ 421.14313 199.5
[M+HCOO]- 483.14407 218.6
[M+CH3COO]- 497.15972 223.1
[M+Na-2H]- 459.12054 205.4
[M]+ 438.14532 204.8
[M]- 438.14642 204.8
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.