CID 16218085

1,4-dibromo-2,5-bis(3-sulfonatopropoxy)benzene disodium salt

Structural Information

Molecular Formula
C12H16Br2O8S2
SMILES
C1=C(C(=CC(=C1Br)OCCCS(=O)(=O)O)Br)OCCCS(=O)(=O)O
InChI
InChI=1S/C12H16Br2O8S2/c13-9-8-12(22-4-2-6-24(18,19)20)10(14)7-11(9)21-3-1-5-23(15,16)17/h7-8H,1-6H2,(H,15,16,17)(H,18,19,20)
InChIKey
DYYIQBUELHEEFV-UHFFFAOYSA-N
Compound name
3-[2,5-dibromo-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

509.86533 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.87261 155.0
[M+Na]+ 532.85455 164.2
[M-H]- 508.85805 158.7
[M+NH4]+ 527.89915 166.4
[M+K]+ 548.82849 146.6
[M+H-H2O]+ 492.86259 161.6
[M+HCOO]- 554.86353 159.5
[M+CH3COO]- 568.87918 222.6
[M+Na-2H]- 530.84000 161.4
[M]+ 509.86478 194.0
[M]- 509.86588 194.0
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