CID 4438

Naphthalene-1,3,6-trisulfonic acid

Structural Information

Molecular Formula
C10H8O9S3
SMILES
C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKey
ZPBSAMLXSQCSOX-UHFFFAOYSA-N
Compound name
naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2768
Patents

367.93304 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.940316 176.3
[M+Na]+ 390.922258 183.4
[M-H]- 366.925764 174.9
[M+NH4]+ 385.966863 186.5
[M+K]+ 406.896198 177.0
[M+H-H2O]+ 350.930300 171.3
[M+HCOO]- 412.931241 177.4
[M+CH3COO]- 426.946891 198.9
[M+Na-2H]- 388.907706 185.1
[M]+ 367.93249142 179.8
[M]- 367.93358858 179.8
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