CID 70243

Ethanethiol, 2-hexadecylamino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C18H39NO3S2
SMILES
CCCCCCCCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C18H39NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23-24(20,21)22/h19H,2-18H2,1H3,(H,20,21,22)
InChIKey
NDCVPWSONNZYKP-UHFFFAOYSA-N
Compound name
1-(2-sulfosulfanylethylamino)hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.23712 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.24440 192.5
[M+Na]+ 404.22634 193.2
[M-H]- 380.22984 188.3
[M+NH4]+ 399.27094 203.7
[M+K]+ 420.20028 186.5
[M+H-H2O]+ 364.23438 184.6
[M+HCOO]- 426.23532 200.0
[M+CH3COO]- 440.25097 217.9
[M+Na-2H]- 402.21179 189.5
[M]+ 381.23657 200.1
[M]- 381.23767 200.1
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.