CID 383920

Nsc672876

Structural Information

Molecular Formula
C14H19NO3
SMILES
CN1CCC2=CC(=C(C=C2C(O1)C=C)OC)OC
InChI
InChI=1S/C14H19NO3/c1-5-12-11-9-14(17-4)13(16-3)8-10(11)6-7-15(2)18-12/h5,8-9,12H,1,6-7H2,2-4H3
InChIKey
NVFXKVZYPUYBLQ-UHFFFAOYSA-N
Compound name
1-ethenyl-7,8-dimethoxy-3-methyl-4,5-dihydro-1H-2,3-benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 151.6
[M+Na]+ 272.12571 158.7
[M-H]- 248.12921 156.8
[M+NH4]+ 267.17031 167.1
[M+K]+ 288.09965 161.7
[M+H-H2O]+ 232.13375 145.5
[M+HCOO]- 294.13469 169.7
[M+CH3COO]- 308.15034 197.9
[M+Na-2H]- 270.11116 156.4
[M]+ 249.13594 152.3
[M]- 249.13704 152.3
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

No patent data available for this compound.