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 159.1
[M+Na]+ 292.09442 164.0
[M-H]- 268.09792 168.2
[M+NH4]+ 287.13902 172.0
[M+K]+ 308.06836 167.4
[M+H-H2O]+ 252.10246 152.9
[M+HCOO]- 314.10340 177.6
[M+CH3COO]- 328.11905 170.3
[M+Na-2H]- 290.07987 165.0
[M]+ 269.10465 155.2
[M]- 269.10575 155.2
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.