CID 3075232

172985-17-0

Structural Information

Molecular Formula

C₂₀H₁₉ClN₂O₃

SMILES

CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Cl)N)(C)C

InChI

InChI=1S/C20H19ClN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3

InChIKey

BHCDHTHKTDHASH-UHFFFAOYSA-N

Compound name

(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-chlorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 370.10843 Da
Monoisotopic Mass: 4.5
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]+	371.115706	188.7
[M+Na]+	393.097648	200.7
[M-H]-	369.101154	197.9
[M+NH4]+	388.142253	203.8
[M+K]+	409.071588	196.5
[M+H-H2O]+	353.105690	181.4
[M+HCOO]-	415.106631	202.0
[M+CH3COO]-	429.122281	200.3
[M+Na-2H]-	391.083096	191.3
[M]+	370.10788142	194.9
[M]-	370.10897858	194.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.