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]+ 373.11943 184.7
[M+Na]+ 395.10137 192.5
[M-H]- 371.10487 185.6
[M+NH4]+ 390.14597 192.2
[M+K]+ 411.07531 186.5
[M+H-H2O]+ 355.10941 169.3
[M+HCOO]- 417.11035 192.0
[M+CH3COO]- 431.12600 222.8
[M+Na-2H]- 393.08682 183.0
[M]+ 372.11160 175.7
[M]- 372.11270 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.