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

41033
Patents

201.07812 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08540 142.9
[M+Na]+ 224.06734 152.0
[M-H]- 200.07084 142.6
[M+NH4]+ 219.11194 158.7
[M+K]+ 240.04128 148.1
[M+H-H2O]+ 184.07538 135.0
[M+HCOO]- 246.07632 161.5
[M+CH3COO]- 260.09197 189.4
[M+Na-2H]- 222.05279 151.0
[M]+ 201.07757 144.6
[M]- 201.07867 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.