CID 486429

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H12Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NO)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H12Cl2N6O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(23-15)25-26)21-11-6-4-10(9-20)5-7-11/h1-7,26H,8H2,(H2,21,22,23,24,25)
InChIKey
JFMZQTVNYCWQGT-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

386.04495 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05223 187.9
[M+Na]+ 409.03417 198.8
[M-H]- 385.03767 189.3
[M+NH4]+ 404.07877 194.0
[M+K]+ 425.00811 189.6
[M+H-H2O]+ 369.04221 171.1
[M+HCOO]- 431.04315 196.0
[M+CH3COO]- 445.05880 194.6
[M+Na-2H]- 407.01962 191.3
[M]+ 386.04440 184.4
[M]- 386.04550 184.4
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