CID 9815828

100076-68-4

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC1=C2C(=CC=C1)N=C(OC2=O)NC(C)C

InChI

InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)

InChIKey

KYGGCZMWHBADHK-UHFFFAOYSA-N

Compound name

5-methyl-2-(propan-2-ylamino)-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 18
Patents: 218.10553 Da
Monoisotopic Mass: 2.3
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]+	219.11281	147.2
[M+Na]+	241.09475	156.8
[M-H]-	217.09825	151.8
[M+NH4]+	236.13935	164.4
[M+K]+	257.06869	155.0
[M+H-H2O]+	201.10279	140.0
[M+HCOO]-	263.10373	169.0
[M+CH3COO]-	277.11938	193.0
[M+Na-2H]-	239.08020	154.8
[M]+	218.10498	150.1
[M]-	218.10608	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe