CID 3121807

332061-13-9

Structural Information

Molecular Formula

C₂₁H₂₁ClN₂O

SMILES

CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC35CCCC5

InChI

InChI=1S/C21H21ClN2O/c1-14-4-6-15(7-5-14)18-13-19-17-12-16(22)8-9-20(17)25-21(24(19)23-18)10-2-3-11-21/h4-9,12,19H,2-3,10-11,13H2,1H3

InChIKey

XTAFYBZMBMMAKI-UHFFFAOYSA-N

Compound name

9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.13425 Da
Monoisotopic Mass: 5.4
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]+	353.141526	186.3
[M+Na]+	375.123468	195.9
[M-H]-	351.126974	194.6
[M+NH4]+	370.168073	203.8
[M+K]+	391.097408	189.0
[M+H-H2O]+	335.131510	176.9
[M+HCOO]-	397.132451	196.7
[M+CH3COO]-	411.148101	196.5
[M+Na-2H]-	373.108916	186.0
[M]+	352.13370142	186.1
[M]-	352.13479858	186.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.