CID 97167

Lumogallion

Structural Information

Molecular Formula
C12H9ClN2O6S
SMILES
C1=CC(=C(C=C1O)O)N=NC2=C(C(=CC(=C2)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C12H9ClN2O6S/c13-6-3-9(12(18)11(4-6)22(19,20)21)15-14-8-2-1-7(16)5-10(8)17/h1-5,16-18H,(H,19,20,21)
InChIKey
OTKYOGBGHUUFPC-UHFFFAOYSA-N
Compound name
5-chloro-3-[(2,4-dihydroxyphenyl)diazenyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

120
Patents

343.987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99428 168.9
[M+Na]+ 366.97622 178.6
[M-H]- 342.97972 174.4
[M+NH4]+ 362.02082 181.8
[M+K]+ 382.95016 173.5
[M+H-H2O]+ 326.98426 163.0
[M+HCOO]- 388.98520 183.2
[M+CH3COO]- 403.00085 205.7
[M+Na-2H]- 364.96167 173.2
[M]+ 343.98645 174.2
[M]- 343.98755 174.2
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