CID 3062435

3-(m-tolylazo)-2,4-pentanedione

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC1=CC(=CC=C1)N=NC(C(=O)C)C(=O)C

InChI

InChI=1S/C12H14N2O2/c1-8-5-4-6-11(7-8)13-14-12(9(2)15)10(3)16/h4-7,12H,1-3H3

InChIKey

QPPKOOGQAYCNAS-UHFFFAOYSA-N

Compound name

3-[(3-methylphenyl)diazenyl]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 218.10553 Da
Monoisotopic Mass: 2.1
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]+	219.112806	148.3
[M+Na]+	241.094748	154.6
[M-H]-	217.098254	154.8
[M+NH4]+	236.139353	167.4
[M+K]+	257.068688	154.4
[M+H-H2O]+	201.102790	141.1
[M+HCOO]-	263.103731	175.0
[M+CH3COO]-	277.119381	199.9
[M+Na-2H]-	239.080196	152.1
[M]+	218.10498142	150.8
[M]-	218.10607858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe