CID 29984087

Ec 611-622-2

Structural Information

Molecular Formula
C20H24N4O3
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)[N+](=O)[O-]
InChI
InChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKey
GHWOXPOJAZVXAK-UHFFFAOYSA-N
Compound name
N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

368.18484 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 188.1
[M+Na]+ 391.17406 190.8
[M-H]- 367.17756 194.3
[M+NH4]+ 386.21866 195.7
[M+K]+ 407.14800 182.0
[M+H-H2O]+ 351.18210 181.2
[M+HCOO]- 413.18304 206.0
[M+CH3COO]- 427.19869 214.6
[M+Na-2H]- 389.15951 191.0
[M]+ 368.18429 182.7
[M]- 368.18539 182.7
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

patents stripe