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

7
Patents

379.11438 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.121656 186.1
[M+Na]+ 402.103598 193.7
[M-H]- 378.107104 183.6
[M+NH4]+ 397.148203 193.9
[M+K]+ 418.077538 187.0
[M+H-H2O]+ 362.111640 174.6
[M+HCOO]- 424.112581 197.3
[M+CH3COO]- 438.128231 214.8
[M+Na-2H]- 400.089046 189.8
[M]+ 379.11383142 181.6
[M]- 379.11492858 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