CID 110335

68460-01-5

Structural Information

Molecular Formula
C7Br4O4S
SMILES
C12=C(C(=C(C(=C1Br)Br)Br)Br)S(=O)(=O)OC2=O
InChI
InChI=1S/C7Br4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12
InChIKey
QPGYGIVRJIICGZ-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrabromo-1,1-dioxo-2,1lambda6-benzoxathiol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

495.6251 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.63238 139.2
[M+Na]+ 518.61432 147.6
[M-H]- 494.61782 144.7
[M+NH4]+ 513.65892 150.8
[M+K]+ 534.58826 135.5
[M+H-H2O]+ 478.62236 158.6
[M+HCOO]- 540.62330 144.0
[M+CH3COO]- 554.63895 237.3
[M+Na-2H]- 516.59977 143.2
[M]+ 495.62455 180.3
[M]- 495.62565 180.3
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