CID 70930

1191-49-7

Structural Information

Molecular Formula
C9H21NO3S2
SMILES
CCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C9H21NO3S2/c1-2-3-4-5-6-7-10-8-9-14-15(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)
InChIKey
BDADSRBGWZXOQY-UHFFFAOYSA-N
Compound name
1-(2-sulfosulfanylethylamino)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.09628 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10356 156.5
[M+Na]+ 278.08550 161.1
[M-H]- 254.08900 154.1
[M+NH4]+ 273.13010 172.8
[M+K]+ 294.05944 156.4
[M+H-H2O]+ 238.09354 150.3
[M+HCOO]- 300.09448 166.7
[M+CH3COO]- 314.11013 191.6
[M+Na-2H]- 276.07095 157.1
[M]+ 255.09573 160.8
[M]- 255.09683 160.8
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.