CID 11970932

85391-96-4

Structural Information

Molecular Formula
C3H3N3O9S3
SMILES
C1(=NC(=NC(=N1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C3H3N3O9S3/c7-16(8,9)1-4-2(17(10,11)12)6-3(5-1)18(13,14)15/h(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKey
FFNXJNJCOZGLBM-UHFFFAOYSA-N
Compound name
1,3,5-triazine-2,4,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

320.90314 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.910416 165.3
[M+Na]+ 343.892358 173.4
[M-H]- 319.895864 160.3
[M+NH4]+ 338.936963 172.4
[M+K]+ 359.866298 167.0
[M+H-H2O]+ 303.900400 159.8
[M+HCOO]- 365.901341 165.1
[M+CH3COO]- 379.916991 188.1
[M+Na-2H]- 341.877806 172.0
[M]+ 320.90259142 167.1
[M]- 320.90368858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe