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

literature stripe

Patent stripe

patents stripe