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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08228 177.4
[M+Na]+ 355.06422 188.3
[M-H]- 331.06772 184.7
[M+NH4]+ 350.10882 195.1
[M+K]+ 371.03816 183.5
[M+H-H2O]+ 315.07226 171.6
[M+HCOO]- 377.07320 185.6
[M+CH3COO]- 391.08885 188.9
[M+Na-2H]- 353.04967 175.2
[M]+ 332.07445 182.8
[M]- 332.07555 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.