CID 480912

Butylsulfanylmethyl-dodecyl-dimethyl-ammonium

Structural Information

Molecular Formula
C19H42NS
SMILES
CCCCCCCCCCCC[N+](C)(C)CSCCCC
InChI
InChI=1S/C19H42NS/c1-5-7-9-10-11-12-13-14-15-16-17-20(3,4)19-21-18-8-6-2/h5-19H2,1-4H3/q+1
InChIKey
NIXQKILHLYCGJS-UHFFFAOYSA-N
Compound name
butylsulfanylmethyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

316.3038 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.31108 182.3
[M+Na]+ 339.29302 184.1
[M-H]- 315.29652 182.1
[M+NH4]+ 334.33762 198.2
[M+K]+ 355.26696 175.0
[M+H-H2O]+ 299.30106 177.9
[M+HCOO]- 361.30200 197.0
[M+CH3COO]- 375.31765 211.9
[M+Na-2H]- 337.27847 183.2
[M]+ 316.30325 189.1
[M]- 316.30435 189.1
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.