CID 165895934

3-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC(C)(C)C1COC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C13H17NO2/c1-13(2,3)11-8-16-10-7-5-4-6-9(10)12(15)14-11/h4-7,11H,8H2,1-3H3,(H,14,15)
InChIKey
QJRWMNYNPDPHGC-UHFFFAOYSA-N
Compound name
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 145.4
[M+Na]+ 242.11515 151.3
[M-H]- 218.11865 149.0
[M+NH4]+ 237.15975 161.0
[M+K]+ 258.08909 153.4
[M+H-H2O]+ 202.12319 140.1
[M+HCOO]- 264.12413 160.7
[M+CH3COO]- 278.13978 188.2
[M+Na-2H]- 240.10060 152.2
[M]+ 219.12538 141.4
[M]- 219.12648 141.4
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.