CID 3044531

Brn 1167357

Structural Information

Molecular Formula
C17H16ClNO4
SMILES
C1=CC=C(C=C1)C2C(=O)N(C3=C(O2)C=CC(=C3)Cl)CC(CO)O
InChI
InChI=1S/C17H16ClNO4/c18-12-6-7-15-14(8-12)19(9-13(21)10-20)17(22)16(23-15)11-4-2-1-3-5-11/h1-8,13,16,20-21H,9-10H2
InChIKey
LAHLZHQVCPOKHQ-UHFFFAOYSA-N
Compound name
6-chloro-4-(2,3-dihydroxypropyl)-2-phenyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07678 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.084056 174.0
[M+Na]+ 356.065998 181.9
[M-H]- 332.069504 178.1
[M+NH4]+ 351.110603 185.6
[M+K]+ 372.039938 177.2
[M+H-H2O]+ 316.074040 166.4
[M+HCOO]- 378.074981 184.4
[M+CH3COO]- 392.090631 204.3
[M+Na-2H]- 354.051446 177.1
[M]+ 333.07623142 175.8
[M]- 333.07732858 175.8
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

No patent data available for this compound.