CID 505508

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

Structural Information

Molecular Formula
C18H12F2N6O2
SMILES
CC(=O)C1=C(C(=CC(=C1)F)F)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H12F2N6O2/c1-9(27)13-6-11(19)7-14(20)15(13)28-18-25-16(22)24-17(26-18)23-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H3,22,23,24,25,26)
InChIKey
ADQDYYIOGANMCY-UHFFFAOYSA-N
Compound name
4-[[4-(2-acetyl-4,6-difluorophenoxy)-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.09897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10625 187.9
[M+Na]+ 405.08819 198.0
[M-H]- 381.09169 188.8
[M+NH4]+ 400.13279 192.9
[M+K]+ 421.06213 191.2
[M+H-H2O]+ 365.09623 168.0
[M+HCOO]- 427.09717 202.6
[M+CH3COO]- 441.11282 233.2
[M+Na-2H]- 403.07364 188.7
[M]+ 382.09842 180.6
[M]- 382.09952 180.6
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.