CID 416956

Nsc84137

Structural Information

Molecular Formula
C9H18N6O18S6
SMILES
C(N(CS(=O)(=O)O)C1=NC(=NC(=N1)N(CS(=O)(=O)O)CS(=O)(=O)O)N(CS(=O)(=O)O)CS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C9H18N6O18S6/c16-34(17,18)1-13(2-35(19,20)21)7-10-8(14(3-36(22,23)24)4-37(25,26)27)12-9(11-7)15(5-38(28,29)30)6-39(31,32)33/h1-6H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
ATUXIQDHLJVJAN-UHFFFAOYSA-N
Compound name
[[4,6-bis[bis(sulfomethyl)amino]-1,3,5-triazin-2-yl]-(sulfomethyl)amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.9002 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.90748 185.6
[M+Na]+ 712.88942 195.2
[M-H]- 688.89292 185.5
[M+NH4]+ 707.93402 189.7
[M+K]+ 728.86336 181.6
[M+H-H2O]+ 672.89746 177.8
[M+HCOO]- 734.89840 192.4
[M+CH3COO]- 748.91405 251.0
[M+Na-2H]- 710.87487 200.9
[M]+ 689.89965 209.7
[M]- 689.90075 209.7
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.