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

1
Patents

321.02264 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02992 164.0
[M+Na]+ 344.01186 175.5
[M-H]- 320.01536 172.9
[M+NH4]+ 339.05646 177.1
[M+K]+ 359.98580 176.0
[M+H-H2O]+ 304.01990 157.9
[M+HCOO]- 366.02084 173.5
[M+CH3COO]- 380.03649 175.4
[M+Na-2H]- 341.99731 171.3
[M]+ 321.02209 169.2
[M]- 321.02319 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