CID 3070751

86869-91-2

Structural Information

Molecular Formula

C₁₁H₈ClN₅

SMILES

CC1=NN=C2N1N=CC(=N2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C11H8ClN5/c1-7-15-16-11-14-10(6-13-17(7)11)8-3-2-4-9(12)5-8/h2-6H,1H3

InChIKey

FDDLYTTVKMLUAZ-UHFFFAOYSA-N

Compound name

7-(3-chlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 245.04683 Da
Monoisotopic Mass: 1.8
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]+	246.05411	152.1
[M+Na]+	268.03605	165.9
[M-H]-	244.03955	153.9
[M+NH4]+	263.08065	166.5
[M+K]+	284.00999	159.1
[M+H-H2O]+	228.04409	141.7
[M+HCOO]-	290.04503	167.6
[M+CH3COO]-	304.06068	164.5
[M+Na-2H]-	266.02150	159.7
[M]+	245.04628	156.4
[M]-	245.04738	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe