CID 201155

Brn 1089288

Structural Information

Molecular Formula
C15H12ClNO3S
SMILES
C1CS(=O)(=O)C2=C(C=C(C=C2)Cl)C3(N1O3)C4=CC=CC=C4
InChI
InChI=1S/C15H12ClNO3S/c16-12-6-7-14-13(10-12)15(11-4-2-1-3-5-11)17(20-15)8-9-21(14,18)19/h1-7,10H,8-9H2
InChIKey
KPSPYIGRPWPSPY-UHFFFAOYSA-N
Compound name
8-chloro-9b-phenyl-3,4-dihydrooxazireno[2,3-d][1,4]benzothiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

321.02264 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.029916 164.0
[M+Na]+ 344.011858 175.5
[M-H]- 320.015364 172.9
[M+NH4]+ 339.056463 177.1
[M+K]+ 359.985798 176.0
[M+H-H2O]+ 304.019900 157.9
[M+HCOO]- 366.020841 173.5
[M+CH3COO]- 380.036491 175.4
[M+Na-2H]- 341.997306 171.3
[M]+ 321.02209142 169.2
[M]- 321.02318858 169.2
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

patents stripe