CID 577752

2,3,4,5-tetrahydro-1,5-benzoxazepine

Structural Information

Molecular Formula
C9H11NO
SMILES
C1CNC2=CC=CC=C2OC1
InChI
InChI=1S/C9H11NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
InChIKey
HYLJXJSMGIOVIK-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1,5-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

542
Patents

149.08406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.09134 125.3
[M+Na]+ 172.07328 130.3
[M-H]- 148.07678 128.4
[M+NH4]+ 167.11788 142.8
[M+K]+ 188.04722 132.4
[M+H-H2O]+ 132.08132 119.8
[M+HCOO]- 194.08226 142.9
[M+CH3COO]- 208.09791 137.5
[M+Na-2H]- 170.05873 134.8
[M]+ 149.08351 118.9
[M]- 149.08461 118.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe