CID 54717398

Schembl4034727

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C18H20FN3O4/c1-18(2)17-21-13(14(23)16(25)22(17)8-3-9-26-18)15(24)20-10-11-4-6-12(19)7-5-11/h4-7,23H,3,8-10H2,1-2H3,(H,20,24)
InChIKey
FAIBFHLUXTWMEZ-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

361.1438 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 181.8
[M+Na]+ 384.13302 189.3
[M-H]- 360.13652 186.6
[M+NH4]+ 379.17762 192.1
[M+K]+ 400.10696 190.8
[M+H-H2O]+ 344.14106 171.8
[M+HCOO]- 406.14200 196.4
[M+CH3COO]- 420.15765 215.7
[M+Na-2H]- 382.11847 185.3
[M]+ 361.14325 179.3
[M]- 361.14435 179.3
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

No patent data available for this compound.