CID 3121936

303061-16-7

Structural Information

Molecular Formula
C21H17ClN2O2S
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC3C5=CC=CS5
InChI
InChI=1S/C21H17ClN2O2S/c1-25-15-7-4-13(5-8-15)17-12-18-16-11-14(22)6-9-19(16)26-21(24(18)23-17)20-3-2-10-27-20/h2-11,18,21H,12H2,1H3
InChIKey
NOSGYGLPTRYOMJ-UHFFFAOYSA-N
Compound name
9-chloro-2-(4-methoxyphenyl)-5-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

396.06992 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07720 192.6
[M+Na]+ 419.05914 204.1
[M-H]- 395.06264 203.2
[M+NH4]+ 414.10374 207.3
[M+K]+ 435.03308 198.4
[M+H-H2O]+ 379.06718 185.4
[M+HCOO]- 441.06812 202.1
[M+CH3COO]- 455.08377 203.6
[M+Na-2H]- 417.04459 190.8
[M]+ 396.06937 199.2
[M]- 396.07047 199.2
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.