CID 3019791

84255-06-1

Structural Information

Molecular Formula
C25H27N3O3
SMILES
COC1=C(C=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H27N3O3/c1-31-24-13-12-20(18-23(24)28(29)30)19-26-14-16-27(17-15-26)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19H2,1H3
InChIKey
GDMKQKMDYSNLQY-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

417.20523 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.212506 202.3
[M+Na]+ 440.194448 203.0
[M-H]- 416.197954 210.3
[M+NH4]+ 435.239053 206.9
[M+K]+ 456.168388 193.3
[M+H-H2O]+ 400.202490 193.1
[M+HCOO]- 462.203431 218.0
[M+CH3COO]- 476.219081 221.1
[M+Na-2H]- 438.179896 204.7
[M]+ 417.20468142 196.5
[M]- 417.20577858 196.5
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

patents stripe