CID 102519

Brn 2364924

Structural Information

Molecular Formula
C9H21NO3S2
SMILES
CCCCCC(C)NCCSS(=O)(=O)O
InChI
InChI=1S/C9H21NO3S2/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)
InChIKey
ICKCVNJKNQLYJF-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylethylamino)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.09628 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10356 156.9
[M+Na]+ 278.08550 161.2
[M-H]- 254.08900 154.6
[M+NH4]+ 273.13010 173.1
[M+K]+ 294.05944 157.0
[M+H-H2O]+ 238.09354 150.8
[M+HCOO]- 300.09448 166.1
[M+CH3COO]- 314.11013 192.4
[M+Na-2H]- 276.07095 156.6
[M]+ 255.09573 160.7
[M]- 255.09683 160.7
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.