CID 580365

57946-69-7

Structural Information

Molecular Formula
C22H39NS
SMILES
CCCCCCCCCCCCCCCCSC1=CC=CC(=C1)N
InChI
InChI=1S/C22H39NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-18-16-17-21(23)20-22/h16-18,20H,2-15,19,23H2,1H3
InChIKey
SRIWTNIWYDUONL-UHFFFAOYSA-N
Compound name
3-hexadecylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.28033 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.28761 190.1
[M+Na]+ 372.26955 192.1
[M-H]- 348.27305 190.9
[M+NH4]+ 367.31415 203.6
[M+K]+ 388.24349 185.5
[M+H-H2O]+ 332.27759 181.6
[M+HCOO]- 394.27853 205.4
[M+CH3COO]- 408.29418 219.4
[M+Na-2H]- 370.25500 187.1
[M]+ 349.27978 195.4
[M]- 349.28088 195.4
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

No patent data available for this compound.