CID 76828

3316-02-7

Structural Information

Molecular Formula
C10H8O10S3
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H8O10S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4,11H,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKey
KMXMLAGYNHELHA-UHFFFAOYSA-N
Compound name
8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

329
Patents

383.92795 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.93523 177.5
[M+Na]+ 406.91717 183.8
[M-H]- 382.92067 174.6
[M+NH4]+ 401.96177 186.1
[M+K]+ 422.89111 177.6
[M+H-H2O]+ 366.92521 172.5
[M+HCOO]- 428.92615 177.1
[M+CH3COO]- 442.94180 200.8
[M+Na-2H]- 404.90262 186.2
[M]+ 383.92740 180.9
[M]- 383.92850 180.9
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