CID 3034273

125025-92-5

Structural Information

Molecular Formula
C15H16ClN3O3
SMILES
CC1=CC(=C(C(=C1)C)OC2=NC(=NC(=N2)OCC3CO3)Cl)C
InChI
InChI=1S/C15H16ClN3O3/c1-8-4-9(2)12(10(3)5-8)22-15-18-13(16)17-14(19-15)21-7-11-6-20-11/h4-5,11H,6-7H2,1-3H3
InChIKey
YHFMAXJNKLYVON-UHFFFAOYSA-N
Compound name
2-chloro-4-(oxiran-2-ylmethoxy)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

191
Patents

321.088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09528 180.0
[M+Na]+ 344.07722 192.6
[M-H]- 320.08072 187.2
[M+NH4]+ 339.12182 185.7
[M+K]+ 360.05116 187.5
[M+H-H2O]+ 304.08526 169.7
[M+HCOO]- 366.08620 195.3
[M+CH3COO]- 380.10185 209.5
[M+Na-2H]- 342.06267 183.1
[M]+ 321.08745 189.9
[M]- 321.08855 189.9
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

patents stripe