CID 280519

31191-19-2

Structural Information

Molecular Formula
C19H21ClN6O2
SMILES
CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC(=O)NC3=CC=CC=C3)Cl)N)N)C
InChI
InChI=1S/C19H21ClN6O2/c1-19(2)25-17(21)24-18(22)26(19)13-8-9-15(14(20)10-13)28-11-16(27)23-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,27)(H4,21,22,24,25)
InChIKey
RVGYMCTZENVEOJ-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

400.14145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14873 194.7
[M+Na]+ 423.13067 202.9
[M-H]- 399.13417 200.1
[M+NH4]+ 418.17527 203.1
[M+K]+ 439.10461 196.5
[M+H-H2O]+ 383.13871 184.0
[M+HCOO]- 445.13965 210.1
[M+CH3COO]- 459.15530 228.4
[M+Na-2H]- 421.11612 197.7
[M]+ 400.14090 195.2
[M]- 400.14200 195.2
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