CID 3057641

74101-69-2

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CC1=C(C=C(C=C1)CN2CCN(CC2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O2/c1-15-7-8-16(13-18(15)21(22)23)14-19-9-11-20(12-10-19)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKey
YNACZFYRHNCOCM-UHFFFAOYSA-N
Compound name
1-[(4-methyl-3-nitrophenyl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 174.7
[M+Na]+ 334.152618 178.5
[M-H]- 310.156124 180.7
[M+NH4]+ 329.197223 184.9
[M+K]+ 350.126558 169.5
[M+H-H2O]+ 294.160660 168.1
[M+HCOO]- 356.161601 192.9
[M+CH3COO]- 370.177251 201.4
[M+Na-2H]- 332.138066 179.3
[M]+ 311.16285142 168.9
[M]- 311.16394858 168.9
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.