CID 505525

Schembl3409156

Structural Information

Molecular Formula
C19H18N8
SMILES
CC1=CC(=C(C(=C1)C)N=NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H18N8/c1-11-8-12(2)16(13(3)9-11)26-27-19-24-17(21)23-18(25-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H3,21,22,23,24,25)
InChIKey
LPMDQNIWAXYMHY-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,4,6-trimethylphenyl)diazenyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

358.16544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17272 191.6
[M+Na]+ 381.15466 201.1
[M-H]- 357.15816 196.9
[M+NH4]+ 376.19926 198.4
[M+K]+ 397.12860 194.8
[M+H-H2O]+ 341.16270 172.4
[M+HCOO]- 403.16364 212.5
[M+CH3COO]- 417.17929 199.2
[M+Na-2H]- 379.14011 195.3
[M]+ 358.16489 186.4
[M]- 358.16599 186.4
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