CID 11236201

Benzobicyclon

Structural Information

Molecular Formula
C22H19ClO4S2
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
InChI
InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
InChIKey
VIXCLRUCUMWJFF-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

10292
Patents

446.04132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04860 203.5
[M+Na]+ 469.03054 212.1
[M-H]- 445.03404 212.5
[M+NH4]+ 464.07514 217.7
[M+K]+ 485.00448 205.1
[M+H-H2O]+ 429.03858 198.7
[M+HCOO]- 491.03952 207.1
[M+CH3COO]- 505.05517 225.0
[M+Na-2H]- 467.01599 202.3
[M]+ 446.04077 210.1
[M]- 446.04187 210.1
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

patents stripe