CID 53481912

8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

Structural Information

Molecular Formula
C9H19NO2S2
SMILES
C(CCC(=O)O)CC(CCSCN)S
InChI
InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
InChIKey
YNZQCBXDUUGFIX-UHFFFAOYSA-N
Compound name
8-(aminomethylsulfanyl)-6-sulfanyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

237.08572 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09300 152.6
[M+Na]+ 260.07494 156.2
[M-H]- 236.07844 149.6
[M+NH4]+ 255.11954 169.1
[M+K]+ 276.04888 152.0
[M+H-H2O]+ 220.08298 146.2
[M+HCOO]- 282.08392 161.0
[M+CH3COO]- 296.09957 191.0
[M+Na-2H]- 258.06039 149.3
[M]+ 237.08517 154.6
[M]- 237.08627 154.6
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

No patent data available for this compound.