CID 3121980

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

Structural Information

Molecular Formula
C21H17ClN2OS
SMILES
CC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=CS4)C5=C(O2)C=CC(=C5)Cl
InChI
InChI=1S/C21H17ClN2OS/c1-13-4-6-14(7-5-13)21-24-18(12-17(23-24)20-3-2-10-26-20)16-11-15(22)8-9-19(16)25-21/h2-11,18,21H,12H2,1H3
InChIKey
BDLCHTBVAQIDHY-UHFFFAOYSA-N
Compound name
9-chloro-5-(4-methylphenyl)-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

0
References

0
Patents

380.075 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08228 189.9
[M+Na]+ 403.06422 201.7
[M-H]- 379.06772 200.4
[M+NH4]+ 398.10882 205.4
[M+K]+ 419.03816 195.3
[M+H-H2O]+ 363.07226 182.8
[M+HCOO]- 425.07320 199.2
[M+CH3COO]- 439.08885 201.1
[M+Na-2H]- 401.04967 187.8
[M]+ 380.07445 195.1
[M]- 380.07555 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.