CID 3078883

Brn 4317886

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C)C
InChI
InChI=1S/C12H13NO3/c1-7(14)9-4-5-10-11(6-9)16-8(2)12(15)13(10)3/h4-6,8H,1-3H3
InChIKey
PQGQSPZMCPKUQZ-UHFFFAOYSA-N
Compound name
7-acetyl-2,4-dimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 145.5
[M+Na]+ 242.07876 155.1
[M-H]- 218.08226 149.9
[M+NH4]+ 237.12336 163.0
[M+K]+ 258.05270 153.9
[M+H-H2O]+ 202.08680 139.0
[M+HCOO]- 264.08774 163.9
[M+CH3COO]- 278.10339 191.3
[M+Na-2H]- 240.06421 150.4
[M]+ 219.08899 147.4
[M]- 219.09009 147.4
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.