CID 6449469

Brn 5983033

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CN1C(=O)COC2=C1C=CC(=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClNO3/c1-20-15-8-5-13(10-17(15)23-11-18(20)22)16(21)9-4-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3/b9-4+
InChIKey
CDHDRCHWXVJROE-RUDMXATFSA-N
Compound name
7-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 173.9
[M+Na]+ 350.05544 183.1
[M-H]- 326.05894 180.6
[M+NH4]+ 345.10004 187.1
[M+K]+ 366.02938 177.8
[M+H-H2O]+ 310.06348 165.7
[M+HCOO]- 372.06442 187.1
[M+CH3COO]- 386.08007 207.6
[M+Na-2H]- 348.04089 177.1
[M]+ 327.06567 176.6
[M]- 327.06677 176.6
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.