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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.138676	171.5
[M+Na]+	348.120618	178.6
[M-H]-	324.124124	177.1
[M+NH4]+	343.165223	186.0
[M+K]+	364.094558	180.3
[M+H-H2O]+	308.128660	165.3
[M+HCOO]-	370.129601	188.5
[M+CH3COO]-	384.145251	211.2
[M+Na-2H]-	346.106066	174.8
[M]+	325.13085142	172.9
[M]-	325.13194858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.