CID 456877

[1,2-dimethyl-5-(4-nitrophenyl)pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CC1=C(C=C(N1C)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C
InChI
InChI=1S/C18H22N4O3/c1-13-16(18(23)21-10-8-19(2)9-11-21)12-17(20(13)3)14-4-6-15(7-5-14)22(24)25/h4-7,12H,8-11H2,1-3H3
InChIKey
XLCJXFUZZZHXOI-UHFFFAOYSA-N
Compound name
[1,2-dimethyl-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

342.1692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 182.2
[M+Na]+ 365.15842 187.6
[M-H]- 341.16192 188.2
[M+NH4]+ 360.20302 192.2
[M+K]+ 381.13236 179.2
[M+H-H2O]+ 325.16646 176.3
[M+HCOO]- 387.16740 199.3
[M+CH3COO]- 401.18305 207.5
[M+Na-2H]- 363.14387 182.4
[M]+ 342.16865 178.4
[M]- 342.16975 178.4
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.