CID 197262

116337-81-6

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CCC(=C)C(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C

InChI

InChI=1S/C14H15NO3/c1-4-9(2)14(17)10-5-6-11-12(7-10)18-8-13(16)15(11)3/h5-7H,2,4,8H2,1,3H3

InChIKey

KALQVNGZTBLJJY-UHFFFAOYSA-N

Compound name

4-methyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.1052 Da
Monoisotopic Mass: 2.1
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]+	246.112476	153.6
[M+Na]+	268.094418	161.4
[M-H]-	244.097924	157.3
[M+NH4]+	263.139023	169.6
[M+K]+	284.068358	159.6
[M+H-H2O]+	228.102460	146.7
[M+HCOO]-	290.103401	170.5
[M+CH3COO]-	304.119051	196.2
[M+Na-2H]-	266.079866	156.9
[M]+	245.10465142	154.5
[M]-	245.10574858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.