CID 499543

Nsc684002

Structural Information

Molecular Formula
C14H30N2S2
SMILES
CC(C)(CN1CCCN(CCC1)CC(C)(C)S)S
InChI
InChI=1S/C14H30N2S2/c1-13(2,17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)18/h17-18H,5-12H2,1-4H3
InChIKey
UUAYHWGAAHSSHG-UHFFFAOYSA-N
Compound name
2-methyl-1-[5-(2-methyl-2-sulfanylpropyl)-1,5-diazocan-1-yl]propane-2-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.18503 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19231 157.4
[M+Na]+ 313.17425 161.1
[M-H]- 289.17775 157.5
[M+NH4]+ 308.21885 163.9
[M+K]+ 329.14819 160.5
[M+H-H2O]+ 273.18229 153.6
[M+HCOO]- 335.18323 158.8
[M+CH3COO]- 349.19888 230.7
[M+Na-2H]- 311.15970 155.2
[M]+ 290.18448 157.2
[M]- 290.18558 157.2
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.