CID 4389145

Homopiperazine-1,4-bis(2-ethanesulfonic acid)

Structural Information

Molecular Formula
C9H20N2O6S2
SMILES
C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
InChI
InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)
InChIKey
QZTMPPUJIVQNKS-UHFFFAOYSA-N
Compound name
2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

316.0763 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08358 168.2
[M+Na]+ 339.06552 169.5
[M-H]- 315.06902 165.7
[M+NH4]+ 334.11012 177.1
[M+K]+ 355.03946 171.4
[M+H-H2O]+ 299.07356 160.7
[M+HCOO]- 361.07450 170.6
[M+CH3COO]- 375.09015 193.9
[M+Na-2H]- 337.05097 168.5
[M]+ 316.07575 165.0
[M]- 316.07685 165.0
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