CID 4670379

2-(dodecylthio)-aniline

Structural Information

Molecular Formula
C18H31NS
SMILES
CCCCCCCCCCCCSC1=CC=CC=C1N
InChI
InChI=1S/C18H31NS/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3
InChIKey
GKGSIUUNOMZNFW-UHFFFAOYSA-N
Compound name
2-dodecylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

293.2177 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.22498 173.1
[M+Na]+ 316.20692 176.9
[M-H]- 292.21042 174.7
[M+NH4]+ 311.25152 188.9
[M+K]+ 332.18086 171.2
[M+H-H2O]+ 276.21496 165.4
[M+HCOO]- 338.21590 189.7
[M+CH3COO]- 352.23155 207.5
[M+Na-2H]- 314.19237 172.1
[M]+ 293.21715 177.0
[M]- 293.21825 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe