CID 3063331

100482-77-7

Structural Information

Molecular Formula
C17H21NOS
SMILES
CCCCN(C)OC1=CC=CC=C1SC2=CC=CC=C2
InChI
InChI=1S/C17H21NOS/c1-3-4-14-18(2)19-16-12-8-9-13-17(16)20-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKey
OMHFIOGRVMACMJ-UHFFFAOYSA-N
Compound name
N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.141676 167.1
[M+Na]+ 310.123618 172.8
[M-H]- 286.127124 174.6
[M+NH4]+ 305.168223 183.5
[M+K]+ 326.097558 169.0
[M+H-H2O]+ 270.131660 158.6
[M+HCOO]- 332.132601 187.0
[M+CH3COO]- 346.148251 206.1
[M+Na-2H]- 308.109066 169.6
[M]+ 287.13385142 171.7
[M]- 287.13494858 171.7
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.