CID 3087785

Brn 5976267

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CC1(C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)C)C
InChI
InChI=1S/C18H16ClNO3/c1-18(2)17(22)20(3)14-9-6-12(10-15(14)23-18)16(21)11-4-7-13(19)8-5-11/h4-10H,1-3H3
InChIKey
JTZYHYPTKLPZJX-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08188 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 173.0
[M+Na]+ 352.07110 183.8
[M-H]- 328.07460 180.4
[M+NH4]+ 347.11570 188.6
[M+K]+ 368.04504 179.5
[M+H-H2O]+ 312.07914 165.4
[M+HCOO]- 374.08008 186.0
[M+CH3COO]- 388.09573 209.7
[M+Na-2H]- 350.05655 176.8
[M]+ 329.08133 177.3
[M]- 329.08243 177.3
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.