CID 3079091

Brn 4542358

Structural Information

Molecular Formula

C₁₉H₁₇ClN₂O

SMILES

CC1=CC2=C(C=C1C)OCCC3=C2NN=C3C4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H17ClN2O/c1-11-9-16-17(10-12(11)2)23-8-7-15-18(21-22-19(15)16)13-3-5-14(20)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)

InChIKey

ITWZJIFKYBXKFL-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.10294 Da
Monoisotopic Mass: 4.9
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]+	325.110216	176.6
[M+Na]+	347.092158	187.7
[M-H]-	323.095664	183.4
[M+NH4]+	342.136763	190.9
[M+K]+	363.066098	184.4
[M+H-H2O]+	307.100200	168.8
[M+HCOO]-	369.101141	188.7
[M+CH3COO]-	383.116791	187.5
[M+Na-2H]-	345.077606	179.4
[M]+	324.10239142	176.5
[M]-	324.10348858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.