CID 23712

Sebuthylazine

Structural Information

Molecular Formula
C9H16ClN5
SMILES
CCC(C)NC1=NC(=NC(=N1)NCC)Cl
InChI
InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey
BZRUVKZGXNSXMB-UHFFFAOYSA-N
Compound name
2-N-butan-2-yl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

4074
Patents

229.10942 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.11670 150.5
[M+Na]+ 252.09864 162.3
[M+NH4]+ 247.14324 157.2
[M+K]+ 268.07258 156.1
[M-H]- 228.10214 151.6
[M+Na-2H]- 250.08409 156.4
[M]+ 229.10887 152.5
[M]- 229.10997 152.5
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