CID 505537

Benzoic acid, 2-[[4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]amino]-3,4,5-trimethoxy-, methyl ester

Structural Information

Molecular Formula
C21H21N7O5
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)OC)OC
InChI
InChI=1S/C21H21N7O5/c1-30-14-9-13(18(29)33-4)15(17(32-3)16(14)31-2)25-21-27-19(23)26-20(28-21)24-12-7-5-11(10-22)6-8-12/h5-9H,1-4H3,(H4,23,24,25,26,27,28)
InChIKey
PKMNSUVWWYGKFD-UHFFFAOYSA-N
Compound name
methyl 2-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.16043 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16771 206.6
[M+Na]+ 474.14965 214.2
[M-H]- 450.15315 209.9
[M+NH4]+ 469.19425 208.7
[M+K]+ 490.12359 210.9
[M+H-H2O]+ 434.15769 187.4
[M+HCOO]- 496.15863 223.4
[M+CH3COO]- 510.17428 248.0
[M+Na-2H]- 472.13510 207.4
[M]+ 451.15988 205.1
[M]- 451.16098 205.1
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.