CID 456930

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

Structural Information

Molecular Formula
C23H25ClN4O2
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)CN4CCN(CC4)C
InChI
InChI=1S/C23H25ClN4O2/c1-17-19(16-26-13-11-25(2)12-14-26)15-23(18-3-5-20(24)6-4-18)27(17)21-7-9-22(10-8-21)28(29)30/h3-10,15H,11-14,16H2,1-2H3
InChIKey
UENDNTGDNYFMML-UHFFFAOYSA-N
Compound name
1-[[5-(4-chlorophenyl)-2-methyl-1-(4-nitrophenyl)pyrrol-3-yl]methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1666 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17388 206.2
[M+Na]+ 447.15582 211.4
[M-H]- 423.15932 214.3
[M+NH4]+ 442.20042 213.1
[M+K]+ 463.12976 199.7
[M+H-H2O]+ 407.16386 198.2
[M+HCOO]- 469.16480 218.2
[M+CH3COO]- 483.18045 221.7
[M+Na-2H]- 445.14127 205.1
[M]+ 424.16605 203.9
[M]- 424.16715 203.9
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.