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
10
Annotation Hits

426
References

41305
Patents

201.07812 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.085396 142.9
[M+Na]+ 224.067338 152.0
[M-H]- 200.070844 142.6
[M+NH4]+ 219.111943 158.7
[M+K]+ 240.041278 148.1
[M+H-H2O]+ 184.075380 135.0
[M+HCOO]- 246.076321 161.5
[M+CH3COO]- 260.091971 189.4
[M+Na-2H]- 222.052786 151.0
[M]+ 201.07757142 144.6
[M]- 201.07866858 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe