CID 3078880

Brn 5983702

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
CC1C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-8-5-12(9-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3
InChIKey
LJOKGNARINNGRK-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-2,4-dimethyl-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 170.0
[M+Na]+ 338.05544 180.2
[M-H]- 314.05894 177.2
[M+NH4]+ 333.10004 184.1
[M+K]+ 354.02938 175.8
[M+H-H2O]+ 298.06348 162.2
[M+HCOO]- 360.06442 183.3
[M+CH3COO]- 374.08007 207.2
[M+Na-2H]- 336.04089 173.1
[M]+ 315.06567 173.6
[M]- 315.06677 173.6
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.