CID 3087786

Brn 4315696

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)(C)C)C
InChI
InChI=1S/C13H15NO3/c1-8(15)9-5-6-10-11(7-9)17-13(2,3)12(16)14(10)4/h5-7H,1-4H3
InChIKey
CTIBYWYNVICJDZ-UHFFFAOYSA-N
Compound name
7-acetyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

233.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 148.5
[M+Na]+ 256.094418 158.6
[M-H]- 232.097924 153.1
[M+NH4]+ 251.139023 167.5
[M+K]+ 272.068358 157.5
[M+H-H2O]+ 216.102460 142.6
[M+HCOO]- 278.103401 166.5
[M+CH3COO]- 292.119051 193.8
[M+Na-2H]- 254.079866 154.2
[M]+ 233.10465142 151.2
[M]- 233.10574858 151.2
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

patents stripe