CID 2256

Atrazine

Structural Information

Molecular Formula
C8H14ClN5
SMILES
CCNC1=NC(=NC(=N1)Cl)NC(C)C
InChI
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKey
MXWJVTOOROXGIU-UHFFFAOYSA-N
Compound name
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3751
References

62517
Patents

215.09378 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10106 147.7
[M+Na]+ 238.08300 156.1
[M-H]- 214.08650 147.4
[M+NH4]+ 233.12760 162.9
[M+K]+ 254.05694 152.4
[M+H-H2O]+ 198.09104 139.7
[M+HCOO]- 260.09198 164.9
[M+CH3COO]- 274.10763 193.2
[M+Na-2H]- 236.06845 154.0
[M]+ 215.09323 149.2
[M]- 215.09433 149.2
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.