CID 19371419

579507-55-4

Structural Information

Molecular Formula
C19H17FN2O5
SMILES
C#CCN1C(=O)COC2=C1C=C(C(=C2)F)NC(=O)C3=C(CCCC3)C(=O)O
InChI
InChI=1S/C19H17FN2O5/c1-2-7-22-15-9-14(13(20)8-16(15)27-10-17(22)23)21-18(24)11-5-3-4-6-12(11)19(25)26/h1,8-9H,3-7,10H2,(H,21,24)(H,25,26)
InChIKey
RNPIXQGDMOWBEB-UHFFFAOYSA-N
Compound name
2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

372.11215 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.119426 184.7
[M+Na]+ 395.101368 192.5
[M-H]- 371.104874 185.6
[M+NH4]+ 390.145973 192.2
[M+K]+ 411.075308 186.5
[M+H-H2O]+ 355.109410 169.3
[M+HCOO]- 417.110351 192.0
[M+CH3COO]- 431.126001 222.8
[M+Na-2H]- 393.086816 183.0
[M]+ 372.11160142 175.7
[M]- 372.11269858 175.7
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

No patent data available for this compound.