CID 165949166

2694734-39-7

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
COC(=O)C1=CC2=C(C(=C1)Cl)OCCNC2
InChI
InChI=1S/C11H12ClNO3/c1-15-11(14)7-4-8-6-13-2-3-16-10(8)9(12)5-7/h4-5,13H,2-3,6H2,1H3
InChIKey
IUJLWGVFSDZYPX-UHFFFAOYSA-N
Compound name
methyl 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05057 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05785 144.8
[M+Na]+ 264.03979 152.2
[M-H]- 240.04329 148.2
[M+NH4]+ 259.08439 160.3
[M+K]+ 280.01373 153.8
[M+H-H2O]+ 224.04783 139.1
[M+HCOO]- 286.04877 157.3
[M+CH3COO]- 300.06442 188.6
[M+Na-2H]- 262.02524 150.6
[M]+ 241.05002 143.2
[M]- 241.05112 143.2
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.