CID 5216

Simazine

Structural Information

Molecular Formula

C₇H₁₂ClN₅

SMILES

CCNC1=NC(=NC(=N1)Cl)NCC

InChI

InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChIKey

ODCWYMIRDDJXKW-UHFFFAOYSA-N

Compound name

6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 426
References: 35692
Patents: 201.07812 Da
Monoisotopic Mass: 2.2
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]+	202.08540	141.2
[M+Na]+	224.06734	153.7
[M+NH4]+	219.11194	148.3
[M+K]+	240.04128	147.3
[M-H]-	200.07084	142.6
[M+Na-2H]-	222.05279	148.0
[M]+	201.07757	143.4
[M]-	201.07867	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe