CID 3121966

332062-67-6

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂OS

SMILES

CC(C)C1N2C(CC(=N2)C3=CC=CS3)C4=C(O1)C=CC(=C4)Cl

InChI

InChI=1S/C17H17ClN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3

InChIKey

DTKVSVBSSIOTDD-UHFFFAOYSA-N

Compound name

9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 332.075 Da
Monoisotopic Mass: 5.3
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]+	333.082276	177.4
[M+Na]+	355.064218	188.3
[M-H]-	331.067724	184.7
[M+NH4]+	350.108823	195.1
[M+K]+	371.038158	183.5
[M+H-H2O]+	315.072260	171.6
[M+HCOO]-	377.073201	185.6
[M+CH3COO]-	391.088851	188.9
[M+Na-2H]-	353.049666	175.2
[M]+	332.07445142	182.8
[M]-	332.07554858	182.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.