CID 3078880

123172-52-1

Structural Information

Molecular Formula

C₁₇H₁₄ClNO₃

SMILES

CC1C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-8-5-12(9-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3

InChIKey

LJOKGNARINNGRK-UHFFFAOYSA-N

Compound name

7-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.06622 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.073496	170.0
[M+Na]+	338.055438	180.2
[M-H]-	314.058944	177.2
[M+NH4]+	333.100043	184.1
[M+K]+	354.029378	175.8
[M+H-H2O]+	298.063480	162.2
[M+HCOO]-	360.064421	183.3
[M+CH3COO]-	374.080071	207.2
[M+Na-2H]-	336.040886	173.1
[M]+	315.06567142	173.6
[M]-	315.06676858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.