CID 4385786

61255-63-8

Structural Information

Molecular Formula
C16H10O8S2
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)O)O
InChI
InChI=1S/C16H10O8S2/c17-11-5-12(18)8-2-4-10-14(26(22,23)24)6-13(25(19,20)21)9-3-1-7(11)15(8)16(9)10/h1-6,17-18H,(H,19,20,21)(H,22,23,24)
InChIKey
GQLRLYZETPCMLD-UHFFFAOYSA-N
Compound name
6,8-dihydroxypyrene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

165
Patents

393.98172 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.98900 183.4
[M+Na]+ 416.97094 192.5
[M-H]- 392.97444 182.9
[M+NH4]+ 412.01554 195.6
[M+K]+ 432.94488 188.0
[M+H-H2O]+ 376.97898 178.6
[M+HCOO]- 438.97992 187.0
[M+CH3COO]- 452.99557 210.7
[M+Na-2H]- 414.95639 194.3
[M]+ 393.98117 192.1
[M]- 393.98227 192.1
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