CID 65744

1,8-naphthosultone

Structural Information

Molecular Formula
C10H6O3S
SMILES
C1=CC2=C3C(=C1)OS(=O)(=O)C3=CC=C2
InChI
InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H
InChIKey
IEIADDVJUYQKAZ-UHFFFAOYSA-N
Compound name
2-oxa-3lambda6-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 3,3-dioxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

470
Patents

206.00377 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01105 136.1
[M+Na]+ 228.99299 148.7
[M-H]- 204.99649 143.0
[M+NH4]+ 224.03759 161.1
[M+K]+ 244.96693 146.5
[M+H-H2O]+ 189.00103 132.2
[M+HCOO]- 251.00197 154.9
[M+CH3COO]- 265.01762 151.7
[M+Na-2H]- 226.97844 145.1
[M]+ 206.00322 142.7
[M]- 206.00432 142.7
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