CID 3008090

8-chloro-4-hydroxy-2-pentyl-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CCCCCC1C(=O)N(C2=C(O1)C(=CC=C2)Cl)O
InChI
InChI=1S/C13H16ClNO3/c1-2-3-4-8-11-13(16)15(17)10-7-5-6-9(14)12(10)18-11/h5-7,11,17H,2-4,8H2,1H3
InChIKey
YONQRHYLSJPGFQ-UHFFFAOYSA-N
Compound name
8-chloro-4-hydroxy-2-pentyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.08188 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08916 158.8
[M+Na]+ 292.07110 168.1
[M-H]- 268.07460 161.2
[M+NH4]+ 287.11570 174.5
[M+K]+ 308.04504 164.2
[M+H-H2O]+ 252.07914 152.8
[M+HCOO]- 314.08008 171.5
[M+CH3COO]- 328.09573 195.4
[M+Na-2H]- 290.05655 163.2
[M]+ 269.08133 162.5
[M]- 269.08243 162.5
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.