CID 168229397

92432-50-3

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₄

SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)N=O)OC)OC

InChI

InChI=1S/C14H21N3O4/c1-19-12-5-4-11(13(20-2)14(12)21-3)10-16-6-8-17(15-18)9-7-16/h4-5H,6-10H2,1-3H3

InChIKey

NFINNRJTHOYASP-UHFFFAOYSA-N

Compound name

1-nitroso-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.1532 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.160476	167.5
[M+Na]+	318.142418	174.1
[M-H]-	294.145924	172.5
[M+NH4]+	313.187023	180.6
[M+K]+	334.116358	173.0
[M+H-H2O]+	278.150460	157.6
[M+HCOO]-	340.151401	188.3
[M+CH3COO]-	354.167051	208.1
[M+Na-2H]-	316.127866	170.8
[M]+	295.15265142	171.0
[M]-	295.15374858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.