CID 13446076

Einecs 278-802-7

Structural Information

Molecular Formula
C11H13NO2
SMILES
CNC1CC(=O)C2=CC=CC=C2OC1
InChI
InChI=1S/C11H13NO2/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8/h2-5,8,12H,6-7H2,1H3
InChIKey
BPQVCZBLBPZORI-UHFFFAOYSA-N
Compound name
3-(methylamino)-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

191.09464 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 136.2
[M+Na]+ 214.08386 141.8
[M-H]- 190.08736 142.4
[M+NH4]+ 209.12846 154.2
[M+K]+ 230.05780 144.9
[M+H-H2O]+ 174.09190 131.4
[M+HCOO]- 236.09284 157.2
[M+CH3COO]- 250.10849 187.3
[M+Na-2H]- 212.06931 144.1
[M]+ 191.09409 132.6
[M]- 191.09519 132.6
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