CID 3087781

Brn 5965500

Structural Information

Molecular Formula
C18H17NO3
SMILES
CC1(C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H17NO3/c1-18(2)17(21)19(3)14-10-9-13(11-15(14)22-18)16(20)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKey
HDUWAEYGYCUILD-UHFFFAOYSA-N
Compound name
7-benzoyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 167.5
[M+Na]+ 318.11007 176.7
[M-H]- 294.11357 174.8
[M+NH4]+ 313.15467 183.3
[M+K]+ 334.08401 173.9
[M+H-H2O]+ 278.11811 159.0
[M+HCOO]- 340.11905 185.1
[M+CH3COO]- 354.13470 204.8
[M+Na-2H]- 316.09552 172.4
[M]+ 295.12030 169.1
[M]- 295.12140 169.1
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.