CID 38778

Triazinate

Structural Information

Molecular Formula
C21H25ClN6O2
SMILES
CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C
InChI
InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)
InChIKey
WJHBDAIAIDOONY-UHFFFAOYSA-N
Compound name
3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

45
Patents

428.17276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.18004 203.8
[M+Na]+ 451.16198 212.1
[M-H]- 427.16548 210.7
[M+NH4]+ 446.20658 212.0
[M+K]+ 467.13592 206.8
[M+H-H2O]+ 411.17002 192.9
[M+HCOO]- 473.17096 219.0
[M+CH3COO]- 487.18661 238.5
[M+Na-2H]- 449.14743 204.3
[M]+ 428.17221 206.6
[M]- 428.17331 206.6
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