CID 210619

Brn 1123077

Structural Information

Molecular Formula
C14H18BrNO2
SMILES
CC(C)CN1C2=C(C=C(C=C2)Br)C(OC1=O)(C)C
InChI
InChI=1S/C14H18BrNO2/c1-9(2)8-16-12-6-5-10(15)7-11(12)14(3,4)18-13(16)17/h5-7,9H,8H2,1-4H3
InChIKey
YOSNBAAGDFSZHM-UHFFFAOYSA-N
Compound name
6-bromo-4,4-dimethyl-1-(2-methylpropyl)-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0521 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05938 161.8
[M+Na]+ 334.04132 173.8
[M-H]- 310.04482 168.4
[M+NH4]+ 329.08592 181.4
[M+K]+ 350.01526 163.9
[M+H-H2O]+ 294.04936 161.8
[M+HCOO]- 356.05030 176.8
[M+CH3COO]- 370.06595 204.4
[M+Na-2H]- 332.02677 167.5
[M]+ 311.05155 182.6
[M]- 311.05265 182.6
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.