CID 486421

Chembl70468

Structural Information

Molecular Formula
C18H15N7O3
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)[N+](=O)[O-]
InChI
InChI=1S/C18H15N7O3/c1-10-7-14(25(26)27)8-11(2)15(10)28-18-23-16(20)22-17(24-18)21-13-5-3-12(9-19)4-6-13/h3-8H,1-2H3,(H3,20,21,22,23,24)
InChIKey
UFXAUTDOHDOICK-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dimethyl-4-nitrophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

377.12363 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13091 192.6
[M+Na]+ 400.11285 200.3
[M-H]- 376.11635 195.7
[M+NH4]+ 395.15745 196.8
[M+K]+ 416.08679 190.8
[M+H-H2O]+ 360.12089 177.8
[M+HCOO]- 422.12183 210.1
[M+CH3COO]- 436.13748 227.5
[M+Na-2H]- 398.09830 197.0
[M]+ 377.12308 185.2
[M]- 377.12418 185.2
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