CID 61389

8-hydroxypyrene-1,3,6-trisulfonic acid

Structural Information

Molecular Formula
C16H10O10S3
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)O)S(=O)(=O)O
InChI
InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKey
OBJOZRVSMLPASY-UHFFFAOYSA-N
Compound name
8-hydroxypyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

370
References

16937
Patents

457.9436 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.950876 198.2
[M+Na]+ 480.932818 204.7
[M-H]- 456.936324 195.3
[M+NH4]+ 475.977423 206.3
[M+K]+ 496.906758 200.0
[M+H-H2O]+ 440.940860 193.6
[M+HCOO]- 502.941801 195.6
[M+CH3COO]- 516.957451 219.5
[M+Na-2H]- 478.918266 212.7
[M]+ 457.94305142 206.7
[M]- 457.94414858 206.7
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