CID 81017

1,3,6,8-pyrenetetrasulfonic acid

Structural Information

Molecular Formula
C16H10O12S4
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
CZLSHVQVNDDHDQ-UHFFFAOYSA-N
Compound name
pyrene-1,3,6,8-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

1100
Patents

521.9055 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.91278 215.0
[M+Na]+ 544.89472 218.3
[M-H]- 520.89822 209.3
[M+NH4]+ 539.93932 218.8
[M+K]+ 560.86866 212.9
[M+H-H2O]+ 504.90276 210.3
[M+HCOO]- 566.90370 206.5
[M+CH3COO]- 580.91935 228.1
[M+Na-2H]- 542.88017 234.2
[M]+ 521.90495 221.4
[M]- 521.90605 221.4
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