CID 505497

Schembl1884959

Structural Information

Molecular Formula
C16H10Cl3N7O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)NO)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C16H10Cl3N7O/c17-9-5-11(18)13(12(19)6-9)22-15-23-14(24-16(25-15)26-27)21-10-3-1-8(7-20)2-4-10/h1-6,27H,(H3,21,22,23,24,25,26)
InChIKey
QLFJDWWKCMFANQ-UHFFFAOYSA-N
Compound name
4-[[4-(hydroxyamino)-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

421.00125 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.00853 193.8
[M+Na]+ 443.99047 204.6
[M-H]- 419.99397 194.4
[M+NH4]+ 439.03507 198.8
[M+K]+ 459.96441 196.0
[M+H-H2O]+ 403.99851 177.9
[M+HCOO]- 465.99945 198.2
[M+CH3COO]- 480.01510 199.5
[M+Na-2H]- 441.97592 196.3
[M]+ 421.00070 190.3
[M]- 421.00180 190.3
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