CID 129607

Lavanducyanin

Structural Information

Molecular Formula

C₂₂H₂₄N₂O

SMILES

CC1=C(CCC(C1)(C)C)CN2C3=CC=CC=C3N=C4C2=CC=CC4=O

InChI

InChI=1S/C22H24N2O/c1-15-13-22(2,3)12-11-16(15)14-24-18-8-5-4-7-17(18)23-21-19(24)9-6-10-20(21)25/h4-10H,11-14H2,1-3H3

InChIKey

AMQJGKJHNQVSQU-UHFFFAOYSA-N

Compound name

5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 23
Patents: 332.18887 Da
Monoisotopic Mass: 4.1
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]+	333.19615	183.3
[M+Na]+	355.17809	192.9
[M-H]-	331.18159	189.0
[M+NH4]+	350.22269	198.6
[M+K]+	371.15203	185.9
[M+H-H2O]+	315.18613	172.2
[M+HCOO]-	377.18707	198.9
[M+CH3COO]-	391.20272	193.4
[M+Na-2H]-	353.16354	188.1
[M]+	332.18832	183.2
[M]-	332.18942	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe