CID 505506

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

Structural Information

Molecular Formula
C18H13N7O2
SMILES
COC1=C(C=CC(=C1)C#N)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H13N7O2/c1-26-15-8-12(10-20)4-7-14(15)27-18-24-16(21)23-17(25-18)22-13-5-2-11(9-19)3-6-13/h2-8H,1H3,(H3,21,22,23,24,25)
InChIKey
IYYRVZFCDAYIJE-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11307 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12035 185.4
[M+Na]+ 382.10229 193.8
[M-H]- 358.10579 186.3
[M+NH4]+ 377.14689 188.8
[M+K]+ 398.07623 188.2
[M+H-H2O]+ 342.11033 165.2
[M+HCOO]- 404.11127 195.2
[M+CH3COO]- 418.12692 189.0
[M+Na-2H]- 380.08774 185.9
[M]+ 359.11252 176.4
[M]- 359.11362 176.4
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

No patent data available for this compound.