CID 49831413

H3px4o36u1

Structural Information

Molecular Formula
C13H26NO2S2
SMILES
C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1
InChI
InChI=1S/C13H26NO2S2/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12/h12H,4-11H2,1-3H3/q+1/t12-/m1/s1
InChIKey
BJNSJJXGLIMYAJ-GFCCVEGCSA-N
Compound name
2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

110
Patents

292.1405 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.14778 164.5
[M+Na]+ 315.12972 172.2
[M+NH4]+ 310.17432 173.4
[M+K]+ 331.10366 165.5
[M-H]- 291.13322 167.1
[M+Na-2H]- 313.11517 167.1
[M]+ 292.13995 167.4
[M]- 292.14105 167.4
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

patents stripe