CID 54717420

Schembl13917400

Structural Information

Molecular Formula
C17H17FIN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)I)C
InChI
InChI=1S/C17H17FIN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(18)7-11(9)19/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKey
OWWBEXLPGKHXBG-UHFFFAOYSA-N
Compound name
N-[(4-fluoro-2-iodophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

473.02478 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.03206 190.3
[M+Na]+ 496.01400 192.5
[M-H]- 472.01750 186.7
[M+NH4]+ 491.05860 196.5
[M+K]+ 511.98794 195.0
[M+H-H2O]+ 456.02204 176.7
[M+HCOO]- 518.02298 200.2
[M+CH3COO]- 532.03863 223.7
[M+Na-2H]- 493.99945 182.0
[M]+ 473.02423 188.0
[M]- 473.02533 188.0
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