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]+ 334.08406 174.0
[M+Na]+ 356.06600 181.9
[M-H]- 332.06950 178.1
[M+NH4]+ 351.11060 185.6
[M+K]+ 372.03994 177.2
[M+H-H2O]+ 316.07404 166.4
[M+HCOO]- 378.07498 184.4
[M+CH3COO]- 392.09063 204.3
[M+Na-2H]- 354.05145 177.1
[M]+ 333.07623 175.8
[M]- 333.07733 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.