CID 64951

Koch acid

Structural Information

Molecular Formula
C10H9NO9S3
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H9NO9S3/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/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKey
UBDHSURDYAETAL-UHFFFAOYSA-N
Compound name
8-aminonaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

109
References

2922
Patents

382.94394 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.95122 178.4
[M+Na]+ 405.93316 184.7
[M-H]- 381.93666 176.1
[M+NH4]+ 400.97776 187.2
[M+K]+ 421.90710 177.9
[M+H-H2O]+ 365.94120 173.0
[M+HCOO]- 427.94214 179.3
[M+CH3COO]- 441.95779 205.2
[M+Na-2H]- 403.91861 186.9
[M]+ 382.94339 180.3
[M]- 382.94449 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

literature stripe

Patent stripe

patents stripe