CID 3003206

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

Structural Information

Molecular Formula
C17H10Cl2N8
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)N=[N+]=[N-])NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H10Cl2N8/c18-13-2-1-3-14(19)12(13)8-15-23-16(25-17(24-15)26-27-21)22-11-6-4-10(9-20)5-7-11/h1-7H,8H2,(H,22,23,24,25)
InChIKey
HOQVEFBXDBDTRP-UHFFFAOYSA-N
Compound name
4-[[4-azido-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

396.04056 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04784 200.0
[M+Na]+ 419.02978 208.9
[M-H]- 395.03328 203.3
[M+NH4]+ 414.07438 205.7
[M+K]+ 435.00372 196.2
[M+H-H2O]+ 379.03782 185.2
[M+HCOO]- 441.03876 213.0
[M+CH3COO]- 455.05441 231.8
[M+Na-2H]- 417.01523 205.7
[M]+ 396.04001 194.8
[M]- 396.04111 194.8
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.