CID 505492

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

Structural Information

Molecular Formula
C16H10Cl3N7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C16H10Cl3N7/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26)
InChIKey
OCALIOIIQBPSDV-UHFFFAOYSA-N
Compound name
4-[[4-amino-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

0
Patents

405.00632 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.01360 193.3
[M+Na]+ 427.99554 204.8
[M-H]- 403.99904 194.4
[M+NH4]+ 423.04014 199.3
[M+K]+ 443.96948 195.7
[M+H-H2O]+ 388.00358 177.2
[M+HCOO]- 450.00452 198.1
[M+CH3COO]- 464.02017 199.4
[M+Na-2H]- 425.98099 195.0
[M]+ 405.00577 189.3
[M]- 405.00687 189.3
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

No patent data available for this compound.