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
2
Annotation Hits

0
References

19
Patents

295.11322 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.120496 154.6
[M+Na]+ 318.102438 161.8
[M-H]- 294.105944 154.4
[M+NH4]+ 313.147043 164.6
[M+K]+ 334.076378 163.2
[M+H-H2O]+ 278.110480 139.2
[M+HCOO]- 340.111421 163.4
[M+CH3COO]- 354.127071 213.5
[M+Na-2H]- 316.087886 158.0
[M]+ 295.11267142 145.2
[M]- 295.11376858 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