CID 18378605

3693-06-9

Structural Information

Molecular Formula
C9H11NO
SMILES
C1COCC2=CC=CC=C2N1
InChI
InChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKey
GJKVQTRICWNJOP-UHFFFAOYSA-N
Compound name
1,2,3,5-tetrahydro-4,1-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

149.08406 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe