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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.