CID 3061261

Brn 4606380

Structural Information

Molecular Formula
C26H30N4O4
SMILES
CC1=CC=CC=C1N2CCN(CC2)C3=CC=C(C=C3)NCC4=CC(=C(C=C4[N+](=O)[O-])OC)OC
InChI
InChI=1S/C26H30N4O4/c1-19-6-4-5-7-23(19)29-14-12-28(13-15-29)22-10-8-21(9-11-22)27-18-20-16-25(33-2)26(34-3)17-24(20)30(31)32/h4-11,16-17,27H,12-15,18H2,1-3H3
InChIKey
YZYMFWBZIKZOHD-UHFFFAOYSA-N
Compound name
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2267 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23398 214.2
[M+Na]+ 485.21592 216.3
[M-H]- 461.21942 223.1
[M+NH4]+ 480.26052 217.4
[M+K]+ 501.18986 206.7
[M+H-H2O]+ 445.22396 204.6
[M+HCOO]- 507.22490 231.6
[M+CH3COO]- 521.24055 233.8
[M+Na-2H]- 483.20137 216.2
[M]+ 462.22615 211.3
[M]- 462.22725 211.3
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.