CID 211778

23569-77-9

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃

SMILES

CC1C(N=C(NN1C)C2=CC=C(C=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C17H18ClN3/c1-12-16(13-6-4-3-5-7-13)19-17(20-21(12)2)14-8-10-15(18)11-9-14/h3-12,16H,1-2H3,(H,19,20)

InChIKey

RJTWYMNCIBSECT-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-5,6-dihydro-2H-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.11893 Da
Monoisotopic Mass: 3.9
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]+	300.126206	171.5
[M+Na]+	322.108148	180.1
[M-H]-	298.111654	175.3
[M+NH4]+	317.152753	182.6
[M+K]+	338.082088	171.9
[M+H-H2O]+	282.116190	161.0
[M+HCOO]-	344.117131	182.9
[M+CH3COO]-	358.132781	181.1
[M+Na-2H]-	320.093596	174.4
[M]+	299.11838142	169.3
[M]-	299.11947858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe