CID 4346576

196504-57-1

Structural Information

Molecular Formula
C16H11NO9S3
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)N)S(=O)(=O)O
InChI
InChI=1S/C16H11NO9S3/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/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKey
FZWIIGKQNLYDQI-UHFFFAOYSA-N
Compound name
8-aminopyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

92
References

918
Patents

456.9596 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.96688 196.2
[M+Na]+ 479.94882 205.0
[M+NH4]+ 474.99342 200.0
[M+K]+ 495.92276 198.4
[M-H]- 455.95232 193.3
[M+Na-2H]- 477.93427 197.7
[M]+ 456.95905 197.8
[M]- 456.96015 197.8
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