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

245
Patents

149.08406 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe