CID 456940

1h-pyrrole, 5-(4-chlorophenyl)-2-methyl-1-(4-nitrophenyl)-3-(1-pyrrolidinylmethyl)-

Structural Information

Molecular Formula
C22H22ClN3O2
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)CN4CCCC4
InChI
InChI=1S/C22H22ClN3O2/c1-16-18(15-24-12-2-3-13-24)14-22(17-4-6-19(23)7-5-17)25(16)20-8-10-21(11-9-20)26(27)28/h4-11,14H,2-3,12-13,15H2,1H3
InChIKey
JWSYMXQTCIFADQ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2-methyl-1-(4-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.14005 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14733 199.0
[M+Na]+ 418.12927 204.6
[M-H]- 394.13277 209.0
[M+NH4]+ 413.17387 210.2
[M+K]+ 434.10321 193.6
[M+H-H2O]+ 378.13731 192.9
[M+HCOO]- 440.13825 215.1
[M+CH3COO]- 454.15390 214.6
[M+Na-2H]- 416.11472 197.1
[M]+ 395.13950 197.8
[M]- 395.14060 197.8
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.