CID 330591

5-me-10,11-dihydro-5h-dibenzo(b,f)azepine-4,6-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C19H19NO4
SMILES
CN1C2=C(CCC3=C1C(=CC=C3)C(=O)OC)C=CC=C2C(=O)OC
InChI
InChI=1S/C19H19NO4/c1-20-16-12(6-4-8-14(16)18(21)23-2)10-11-13-7-5-9-15(17(13)20)19(22)24-3/h4-9H,10-11H2,1-3H3
InChIKey
JBPZKMXNIRDZDB-UHFFFAOYSA-N
Compound name
dimethyl 11-methyl-5,6-dihydrobenzo[b][1]benzazepine-1,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1314 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 171.5
[M+Na]+ 348.12062 178.6
[M-H]- 324.12412 177.1
[M+NH4]+ 343.16522 186.0
[M+K]+ 364.09456 180.3
[M+H-H2O]+ 308.12866 165.3
[M+HCOO]- 370.12960 188.5
[M+CH3COO]- 384.14525 211.2
[M+Na-2H]- 346.10607 174.8
[M]+ 325.13085 172.9
[M]- 325.13195 172.9
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.