CID 163407

84195-68-6

Structural Information

Molecular Formula
C6H15NO9S3
SMILES
CC(N(C(C)S(=O)(=O)O)C(C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H15NO9S3/c1-4(17(8,9)10)7(5(2)18(11,12)13)6(3)19(14,15)16/h4-6H,1-3H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKey
RFKRECFVGSSJCM-UHFFFAOYSA-N
Compound name
1-[bis(1-sulfoethyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

340.9909 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99818 167.5
[M+Na]+ 363.98012 169.1
[M-H]- 339.98362 162.1
[M+NH4]+ 359.02472 176.9
[M+K]+ 379.95406 165.9
[M+H-H2O]+ 323.98816 161.5
[M+HCOO]- 385.98910 165.9
[M+CH3COO]- 400.00475 200.0
[M+Na-2H]- 361.96557 170.6
[M]+ 340.99035 169.5
[M]- 340.99145 169.5
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