CID 13703

949-42-8

Structural Information

Molecular Formula

C₆H₃Cl₆N₃

SMILES

CC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H3Cl6N3/c1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12/h1H3

InChIKey

LETDRANQSOEVCX-UHFFFAOYSA-N

Compound name

2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7387
Patents: 326.84583 Da
Monoisotopic Mass: 3.7
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]+	327.85311	166.9
[M+Na]+	349.83505	174.4
[M-H]-	325.83855	159.6
[M+NH4]+	344.87965	176.0
[M+K]+	365.80899	171.1
[M+H-H2O]+	309.84309	160.2
[M+HCOO]-	371.84403	153.0
[M+CH3COO]-	385.85968	205.6
[M+Na-2H]-	347.82050	167.3
[M]+	326.84528	162.2
[M]-	326.84638	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe