CID 457772

Chembl53872

Structural Information

Molecular Formula
C19H15F3N6O
SMILES
C#CCN(CC1=NC2=C(C=C1)N=C(N=C2N)N)C3=CC=C(C=C3)C(=O)C(F)(F)F
InChI
InChI=1S/C19H15F3N6O/c1-2-9-28(13-6-3-11(4-7-13)16(29)19(20,21)22)10-12-5-8-14-15(25-12)17(23)27-18(24)26-14/h1,3-8H,9-10H2,(H4,23,24,26,27)
InChIKey
ZPVABTSOZGBWAC-UHFFFAOYSA-N
Compound name
1-[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-prop-2-ynylamino]phenyl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.12595 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13323 194.5
[M+Na]+ 423.11517 203.0
[M-H]- 399.11867 191.3
[M+NH4]+ 418.15977 199.5
[M+K]+ 439.08911 195.6
[M+H-H2O]+ 383.12321 175.1
[M+HCOO]- 445.12415 203.7
[M+CH3COO]- 459.13980 235.6
[M+Na-2H]- 421.10062 195.2
[M]+ 400.12540 183.9
[M]- 400.12650 183.9
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

No patent data available for this compound.