CID 456945

2-methyl-1-(4-nitrophenyl)-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrole

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)CN4CCCC4
InChI
InChI=1S/C22H23N3O2/c1-17-19(16-23-13-5-6-14-23)15-22(18-7-3-2-4-8-18)24(17)20-9-11-21(12-10-20)25(26)27/h2-4,7-12,15H,5-6,13-14,16H2,1H3
InChIKey
OBQWBUCRDSRFRW-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-nitrophenyl)-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.17902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18630 188.2
[M+Na]+ 384.16824 192.7
[M-H]- 360.17174 198.6
[M+NH4]+ 379.21284 199.9
[M+K]+ 400.14218 183.0
[M+H-H2O]+ 344.17628 182.0
[M+HCOO]- 406.17722 209.3
[M+CH3COO]- 420.19287 209.9
[M+Na-2H]- 382.15369 188.1
[M]+ 361.17847 184.6
[M]- 361.17957 184.6
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.