CID 202618

13046-06-5

Structural Information

Molecular Formula
C6H12N6O9S3
SMILES
C(NC1=NC(=NC(=N1)NCS(=O)(=O)O)NCS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H12N6O9S3/c13-22(14,15)1-7-4-10-5(8-2-23(16,17)18)12-6(11-4)9-3-24(19,20)21/h1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H3,7,8,9,10,11,12)
InChIKey
QHUCDGKYTSNXFW-UHFFFAOYSA-N
Compound name
[[4,6-bis(sulfomethylamino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.9828 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.99008 181.0
[M+Na]+ 430.97202 184.4
[M-H]- 406.97552 174.5
[M+NH4]+ 426.01662 183.3
[M+K]+ 446.94596 176.9
[M+H-H2O]+ 390.98006 173.5
[M+HCOO]- 452.98100 182.2
[M+CH3COO]- 466.99665 212.5
[M+Na-2H]- 428.95747 190.8
[M]+ 407.98225 180.8
[M]- 407.98335 180.8
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

No patent data available for this compound.