CID 505524

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

Structural Information

Molecular Formula
C19H19N7O3
SMILES
COC1=CC(=C(C(=C1)OC)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)OC
InChI
InChI=1S/C19H19N7O3/c1-27-13-8-14(28-2)16(15(9-13)29-3)23-19-25-17(21)24-18(26-19)22-12-6-4-11(10-20)5-7-12/h4-9H,1-3H3,(H4,21,22,23,24,25,26)
InChIKey
XLJRFZAGNCFDGS-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.15494 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16222 193.3
[M+Na]+ 416.14416 201.8
[M-H]- 392.14766 196.4
[M+NH4]+ 411.18876 197.7
[M+K]+ 432.11810 196.8
[M+H-H2O]+ 376.15220 174.4
[M+HCOO]- 438.15314 211.2
[M+CH3COO]- 452.16879 237.7
[M+Na-2H]- 414.12961 196.4
[M]+ 393.15439 189.8
[M]- 393.15549 189.8
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.