CID 22206

Terbuthylazine

Structural Information

Molecular Formula
C9H16ClN5
SMILES
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
InChI
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
InChIKey
FZXISNSWEXTPMF-UHFFFAOYSA-N
Compound name
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

308
References

22914
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 154.1
[M+Na]+ 252.09864 162.9
[M-H]- 228.10214 154.0
[M+NH4]+ 247.14324 169.0
[M+K]+ 268.07258 158.9
[M+H-H2O]+ 212.10668 146.4
[M+HCOO]- 274.10762 170.4
[M+CH3COO]- 288.12327 195.1
[M+Na-2H]- 250.08409 161.6
[M]+ 229.10887 155.9
[M]- 229.10997 155.9
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