CID 166456099

Azd4144

Structural Information

Molecular Formula
C18H16F3N3O3
SMILES
C1=CC=C2C(=C1)C(=NN=C2NC[C@@H](CO)O)C3=C(C=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C18H16F3N3O3/c19-18(20,21)10-5-6-14(15(27)7-10)16-12-3-1-2-4-13(12)17(24-23-16)22-8-11(26)9-25/h1-7,11,25-27H,8-9H2,(H,22,24)/t11-/m0/s1
InChIKey
CEGVLCNHZDUFIJ-NSHDSACASA-N
Compound name
(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

379.11438 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12166 186.1
[M+Na]+ 402.10360 193.7
[M-H]- 378.10710 183.6
[M+NH4]+ 397.14820 193.9
[M+K]+ 418.07754 187.0
[M+H-H2O]+ 362.11164 174.6
[M+HCOO]- 424.11258 197.3
[M+CH3COO]- 438.12823 214.8
[M+Na-2H]- 400.08905 189.8
[M]+ 379.11383 181.6
[M]- 379.11493 181.6
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

patents stripe