CID 11970912

Trisodium pyrene-1,3,6-trisulphonate

Structural Information

Molecular Formula
C16H10O9S3
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=CC1=C43)S(=O)(=O)O
InChI
InChI=1S/C16H10O9S3/c17-26(18,19)12-6-2-8-1-3-10-13(27(20,21)22)7-14(28(23,24)25)11-5-4-9(12)15(8)16(10)11/h1-7H,(H,17,18,19)(H,20,21,22)(H,23,24,25)
InChIKey
DULBQOZFLSFGJE-UHFFFAOYSA-N
Compound name
pyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

178
Patents

441.9487 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.95598 196.9
[M+Na]+ 464.93792 204.2
[M-H]- 440.94142 195.5
[M+NH4]+ 459.98252 206.5
[M+K]+ 480.91186 199.1
[M+H-H2O]+ 424.94596 192.2
[M+HCOO]- 486.94690 195.8
[M+CH3COO]- 500.96255 217.5
[M+Na-2H]- 462.92337 211.3
[M]+ 441.94815 205.4
[M]- 441.94925 205.4
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