CID 505479

Schembl1182714

Structural Information

Molecular Formula
C16H11Cl2N7O
SMILES
C1=CC(=C(C(=C1)Cl)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NO)Cl
InChI
InChI=1S/C16H11Cl2N7O/c17-11-2-1-3-12(18)13(11)21-15-22-14(23-16(24-15)25-26)20-10-6-4-9(8-19)5-7-10/h1-7,26H,(H3,20,21,22,23,24,25)
InChIKey
KTTVMCQKHCLMGI-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dichloroanilino)-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

387.04022 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04750 188.4
[M+Na]+ 410.02944 198.6
[M-H]- 386.03294 189.8
[M+NH4]+ 405.07404 194.1
[M+K]+ 426.00338 190.0
[M+H-H2O]+ 370.03748 171.6
[M+HCOO]- 432.03842 197.6
[M+CH3COO]- 446.05407 194.8
[M+Na-2H]- 408.01489 192.6
[M]+ 387.03967 184.0
[M]- 387.04077 184.0
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

patents stripe