CID 30888

21977-39-9

Structural Information

Molecular Formula
C11H12ClNO2
SMILES
CCC(=O)N1CC2=C(CO1)C=CC(=C2)Cl
InChI
InChI=1S/C11H12ClNO2/c1-2-11(14)13-6-9-5-10(12)4-3-8(9)7-15-13/h3-5H,2,6-7H2,1H3
InChIKey
HXLCWJFBAHHGQB-UHFFFAOYSA-N
Compound name
1-(6-chloro-1,4-dihydro-2,3-benzoxazin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.05565 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.062926 146.3
[M+Na]+ 248.044868 155.0
[M-H]- 224.048374 149.8
[M+NH4]+ 243.089473 164.0
[M+K]+ 264.018808 152.2
[M+H-H2O]+ 208.052910 140.2
[M+HCOO]- 270.053851 160.0
[M+CH3COO]- 284.069501 187.6
[M+Na-2H]- 246.030316 152.4
[M]+ 225.05510142 148.2
[M]- 225.05619858 148.2
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.