CID 79723

Pipes

Structural Information

Molecular Formula
C8H18N2O6S2
SMILES
C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
InChI
InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
InChIKey
IHPYMWDTONKSCO-UHFFFAOYSA-N
Compound name
2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

113
References

54827
Patents

302.06064 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06792 164.7
[M+Na]+ 325.04986 169.6
[M-H]- 301.05336 161.4
[M+NH4]+ 320.09446 175.6
[M+K]+ 341.02380 165.4
[M+H-H2O]+ 285.05790 158.7
[M+HCOO]- 347.05884 167.9
[M+CH3COO]- 361.07449 189.9
[M+Na-2H]- 323.03531 166.7
[M]+ 302.06009 165.1
[M]- 302.06119 165.1
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