CID 121750

6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

Structural Information

Molecular Formula
C14H18Cl3N5O2
SMILES
CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
InChI
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
InChIKey
MJZJYWCQPMNPRM-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

65
References

26415
Patents

393.0526 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05988 182.5
[M+Na]+ 416.04182 193.0
[M-H]- 392.04532 183.2
[M+NH4]+ 411.08642 193.1
[M+K]+ 432.01576 186.9
[M+H-H2O]+ 376.04986 175.1
[M+HCOO]- 438.05080 187.6
[M+CH3COO]- 452.06645 222.3
[M+Na-2H]- 414.02727 183.5
[M]+ 393.05205 186.8
[M]- 393.05315 186.8
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