CID 329843

Nsc314654

Structural Information

Molecular Formula
C14H8Br2O6S2
SMILES
C1=C(C=C(C(=C1C(=O)O)O)SSC2=CC(=CC(=C2O)C(=O)O)Br)Br
InChI
InChI=1S/C14H8Br2O6S2/c15-5-1-7(13(19)20)11(17)9(3-5)23-24-10-4-6(16)2-8(12(10)18)14(21)22/h1-4,17-18H,(H,19,20)(H,21,22)
InChIKey
GKQXDQUJKZJORV-UHFFFAOYSA-N
Compound name
5-bromo-3-[(5-bromo-3-carboxy-2-hydroxyphenyl)disulfanyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.8129 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.82018 149.0
[M+Na]+ 516.80212 158.2
[M-H]- 492.80562 153.7
[M+NH4]+ 511.84672 160.1
[M+K]+ 532.77606 140.4
[M+H-H2O]+ 476.81016 156.2
[M+HCOO]- 538.81110 152.0
[M+CH3COO]- 552.82675 222.2
[M+Na-2H]- 514.78757 151.3
[M]+ 493.81235 184.3
[M]- 493.81345 184.3
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

No patent data available for this compound.