CID 146138

By-1949

Structural Information

Molecular Formula
C16H13NO4
SMILES
CC1=NC2=C(C=CC(=C2)C(=O)O)OC3=C1C=CC(=C3)OC
InChI
InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19)
InChIKey
JTZGDJSJVQONAV-UHFFFAOYSA-N
Compound name
9-methoxy-6-methylbenzo[b][1,4]benzoxazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

31
Patents

283.08447 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09175 161.9
[M+Na]+ 306.07369 174.8
[M+NH4]+ 301.11829 168.7
[M+K]+ 322.04763 170.3
[M-H]- 282.07719 164.7
[M+Na-2H]- 304.05914 166.7
[M]+ 283.08392 164.7
[M]- 283.08502 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe