CID 21882775

17775-01-8

Structural Information

Molecular Formula
C9H11NO
SMILES
C1COC2=CC=CC=C2CN1
InChI
InChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
InChIKey
HDVHFHONOKCUHQ-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1,4-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

925
Patents

149.08406 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.091336 125.3
[M+Na]+ 172.073278 130.3
[M-H]- 148.076784 128.4
[M+NH4]+ 167.117883 142.8
[M+K]+ 188.047218 132.4
[M+H-H2O]+ 132.081320 119.8
[M+HCOO]- 194.082261 142.9
[M+CH3COO]- 208.097911 137.5
[M+Na-2H]- 170.058726 134.8
[M]+ 149.08351142 118.9
[M]- 149.08460858 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