CID 13772185

103360-96-9

Structural Information

Molecular Formula
C16H13FN2O4
SMILES
C1CCC2=C(C1)C(=O)N(C2=O)C3=C(C=C4C(=C3)NC(=O)CO4)F
InChI
InChI=1S/C16H13FN2O4/c17-10-5-13-11(18-14(20)7-23-13)6-12(10)19-15(21)8-3-1-2-4-9(8)16(19)22/h5-6H,1-4,7H2,(H,18,20)
InChIKey
XIIZBKYYLWMIER-UHFFFAOYSA-N
Compound name
2-(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10
Patents

316.08594 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09322 170.4
[M+Na]+ 339.07516 179.3
[M-H]- 315.07866 174.3
[M+NH4]+ 334.11976 183.9
[M+K]+ 355.04910 174.5
[M+H-H2O]+ 299.08320 161.5
[M+HCOO]- 361.08414 182.1
[M+CH3COO]- 375.09979 180.4
[M+Na-2H]- 337.06061 170.8
[M]+ 316.08539 166.1
[M]- 316.08649 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe