CID 135121819

Dose

Structural Information

Molecular Formula
C30H67N2S
SMILES
CC[N+](CC)(CC)CCCCCCCC[S+](CC)CCCCCCCC[N+](CC)(CC)CC
InChI
InChI=1S/C30H67N2S/c1-8-31(9-2,10-3)27-23-19-15-17-21-25-29-33(14-7)30-26-22-18-16-20-24-28-32(11-4,12-5)13-6/h8-30H2,1-7H3/q+3
InChIKey
UCXSCDAJIKNGPO-UHFFFAOYSA-N
Compound name
triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.5025 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.50978 289.4
[M+Na]+ 510.49172 293.1
[M-H]- 486.49522 278.1
[M+NH4]+ 505.53632 288.3
[M+K]+ 526.46566 289.3
[M+H-H2O]+ 470.49976 272.0
[M+HCOO]- 532.50070 306.0
[M+CH3COO]- 546.51635 240.2
[M+Na-2H]- 508.47717 271.6
[M]+ 487.50195 288.6
[M]- 487.50305 288.6
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.