CID 3078984

7-(p-aminobenzoyl)-1,5-benzodioxepane hydrochloride

Structural Information

Molecular Formula
C16H15NO3
SMILES
C1COC2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)N)OC1
InChI
InChI=1S/C16H15NO3/c17-13-5-2-11(3-6-13)16(18)12-4-7-14-15(10-12)20-9-1-8-19-14/h2-7,10H,1,8-9,17H2
InChIKey
YZZFBOIHYJKANG-UHFFFAOYSA-N
Compound name
(4-aminophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11248 165.4
[M+Na]+ 292.09442 176.8
[M+NH4]+ 287.13902 172.8
[M+K]+ 308.06836 172.0
[M-H]- 268.09792 172.1
[M+Na-2H]- 290.07987 171.3
[M]+ 269.10465 169.0
[M]- 269.10575 169.0
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.