CID 6447382

2-butynylene sulfite

Structural Information

Molecular Formula
C8H12O6S2
SMILES
C/1OS(=O)OC/C=C\COS(=O)OC/C=C1
InChI
InChI=1S/C8H12O6S2/c9-15-11-5-1-2-6-12-16(10)14-8-4-3-7-13-15/h1-4H,5-8H2/b2-1-,4-3-
InChIKey
QNTDGNSZBZTPPR-LOKDLIDFSA-N
Compound name
(5Z,12Z)-1,3,8,10-tetraoxa-2lambda4,9lambda4-dithiacyclotetradeca-5,12-diene 2,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.00754 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01482 150.5
[M+Na]+ 290.99676 157.8
[M-H]- 267.00026 155.4
[M+NH4]+ 286.04136 159.5
[M+K]+ 306.97070 160.8
[M+H-H2O]+ 251.00480 149.4
[M+HCOO]- 313.00574 159.4
[M+CH3COO]- 327.02139 181.2
[M+Na-2H]- 288.98221 154.5
[M]+ 268.00699 150.4
[M]- 268.00809 150.4
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.