CID 453347

133627-33-5

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₂

SMILES

CC1=C2C(=NC=C1)N(C3=C(C(=O)C=CN3)C(=O)N2)C4CC4

InChI

InChI=1S/C15H14N4O2/c1-8-4-6-17-14-12(8)18-15(21)11-10(20)5-7-16-13(11)19(14)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,16,20)(H,18,21)

InChIKey

IUXQNPCHCAMRPU-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,13-pentaene-10,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.11166 Da
Monoisotopic Mass: 1.3
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]+	283.118936	174.8
[M+Na]+	305.100878	186.1
[M-H]-	281.104384	177.6
[M+NH4]+	300.145483	181.4
[M+K]+	321.074818	181.7
[M+H-H2O]+	265.108920	165.2
[M+HCOO]-	327.109861	188.1
[M+CH3COO]-	341.125511	183.5
[M+Na-2H]-	303.086326	179.0
[M]+	282.11111142	172.6
[M]-	282.11220858	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe