CID 353637

Nsc602610

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

CC1=C(N=C2C(=N1)C(=O)C3=C(C2=O)C4CCC3C=C4)C

InChI

InChI=1S/C16H14N2O2/c1-7-8(2)18-14-13(17-7)15(19)11-9-3-5-10(6-4-9)12(11)16(14)20/h3,5,9-10H,4,6H2,1-2H3

InChIKey

QGLROAKDEITONM-UHFFFAOYSA-N

Compound name

6,7-dimethyl-5,8-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene-3,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.10553 Da
Monoisotopic Mass: 2.3
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]+	267.112806	159.3
[M+Na]+	289.094748	167.5
[M-H]-	265.098254	157.8
[M+NH4]+	284.139353	178.9
[M+K]+	305.068688	162.6
[M+H-H2O]+	249.102790	150.5
[M+HCOO]-	311.103731	168.4
[M+CH3COO]-	325.119381	169.2
[M+Na-2H]-	287.080196	168.6
[M]+	266.10498142	162.7
[M]-	266.10607858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.