CID 135382587

Oditrasertib

Structural Information

Molecular Formula
C14H15F2N3O2
SMILES
CC(C)(C(F)F)C(=O)N1CCOC2=C(C=NC=C2C1)C#N
InChI
InChI=1S/C14H15F2N3O2/c1-14(2,12(15)16)13(20)19-3-4-21-11-9(5-17)6-18-7-10(11)8-19/h6-7,12H,3-4,8H2,1-2H3
InChIKey
CSCLQCHKUAMZOY-UHFFFAOYSA-N
Compound name
4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

295.11322 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12050 154.6
[M+Na]+ 318.10244 161.8
[M-H]- 294.10594 154.4
[M+NH4]+ 313.14704 164.6
[M+K]+ 334.07638 163.2
[M+H-H2O]+ 278.11048 139.2
[M+HCOO]- 340.11142 163.4
[M+CH3COO]- 354.12707 213.5
[M+Na-2H]- 316.08789 158.0
[M]+ 295.11267 145.2
[M]- 295.11377 145.2
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