CID 3080684

12770-99-9

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC2=CON=C3C=CC=CC3=C2C=C1
InChI
InChI=1S/C13H9NO/c1-2-6-11-10(5-1)9-15-14-13-8-4-3-7-12(11)13/h1-9H
InChIKey
LPABESDNBMVEQA-UHFFFAOYSA-N
Compound name
benzo[d][2,1]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1561
Patents

195.06842 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.075696 135.8
[M+Na]+ 218.057638 146.6
[M-H]- 194.061144 142.9
[M+NH4]+ 213.102243 154.1
[M+K]+ 234.031578 147.3
[M+H-H2O]+ 178.065680 130.8
[M+HCOO]- 240.066621 159.1
[M+CH3COO]- 254.082271 150.4
[M+Na-2H]- 216.043086 149.7
[M]+ 195.06787142 137.4
[M]- 195.06896858 137.4
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