CID 87696799

72140-65-9

Structural Information

Molecular Formula
C18H36NS
SMILES
CCCCCCCCCCCC[S+](CC)C(C)CC#N
InChI
InChI=1S/C18H36NS/c1-4-6-7-8-9-10-11-12-13-14-17-20(5-2)18(3)15-16-19/h18H,4-15,17H2,1-3H3/q+1
InChIKey
VGFDHJXNAXNRMZ-UHFFFAOYSA-N
Compound name
1-cyanopropan-2-yl-dodecyl-ethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

298.25684 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.26412 175.5
[M+Na]+ 321.24606 180.0
[M-H]- 297.24956 175.7
[M+NH4]+ 316.29066 190.1
[M+K]+ 337.22000 172.2
[M+H-H2O]+ 281.25410 165.3
[M+HCOO]- 343.25504 185.5
[M+CH3COO]- 357.27069 213.3
[M+Na-2H]- 319.23151 173.9
[M]+ 298.25629 175.5
[M]- 298.25739 175.5
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