CID 3087783

Brn 5967934

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
CC1(C(=O)NC2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H14ClNO3/c1-17(2)16(21)19-13-8-5-11(9-14(13)22-17)15(20)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,21)
InChIKey
FRPVMVHZCPWTES-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06622 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07350 169.4
[M+Na]+ 338.05544 179.4
[M-H]- 314.05894 175.3
[M+NH4]+ 333.10004 184.6
[M+K]+ 354.02938 174.4
[M+H-H2O]+ 298.06348 162.2
[M+HCOO]- 360.06442 181.3
[M+CH3COO]- 374.08007 180.7
[M+Na-2H]- 336.04089 174.0
[M]+ 315.06567 171.2
[M]- 315.06677 171.2
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

No patent data available for this compound.