CID 122438029

1205750-18-0

Structural Information

Molecular Formula
C11H13NO3
SMILES
COC(=O)C1=CC2=C(CNCCO2)C=C1
InChI
InChI=1S/C11H13NO3/c1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h2-3,6,12H,4-5,7H2,1H3
InChIKey
DGPWWCMQNMOMRY-UHFFFAOYSA-N
Compound name
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

207.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 139.3
[M+Na]+ 230.078758 144.3
[M-H]- 206.082264 142.6
[M+NH4]+ 225.123363 154.7
[M+K]+ 246.052698 147.4
[M+H-H2O]+ 190.086800 133.4
[M+HCOO]- 252.087741 156.0
[M+CH3COO]- 266.103391 183.9
[M+Na-2H]- 228.064206 146.0
[M]+ 207.08899142 135.4
[M]- 207.09008858 135.4
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