CID 3087783

Brn 5967934

Structural Information

Molecular Formula

C₁₇H₁₄ClNO₃

SMILES

CC1(C(=O)NC2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)C

InChI

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

InChIKey

FRPVMVHZCPWTES-UHFFFAOYSA-N

Compound name

7-(4-chlorobenzoyl)-2,2-dimethyl-4H-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	169.4
[M+Na]+	338.055438	179.4
[M-H]-	314.058944	175.3
[M+NH4]+	333.100043	184.6
[M+K]+	354.029378	174.4
[M+H-H2O]+	298.063480	162.2
[M+HCOO]-	360.064421	181.3
[M+CH3COO]-	374.080071	180.7
[M+Na-2H]-	336.040886	174.0
[M]+	315.06567142	171.2
[M]-	315.06676858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.