CID 3046512

2-(4-methylaminobutoxy)diphenylsulfide hydrochloride

Structural Information

Molecular Formula
C17H21NOS
SMILES
CNCCCCOC1=CC=CC=C1SC2=CC=CC=C2
InChI
InChI=1S/C17H21NOS/c1-18-13-7-8-14-19-16-11-5-6-12-17(16)20-15-9-3-2-4-10-15/h2-6,9-12,18H,7-8,13-14H2,1H3
InChIKey
BNRILQDZJJSXBU-UHFFFAOYSA-N
Compound name
N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

287.1344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 166.0
[M+Na]+ 310.12362 171.7
[M-H]- 286.12712 172.0
[M+NH4]+ 305.16822 181.8
[M+K]+ 326.09756 166.4
[M+H-H2O]+ 270.13166 157.8
[M+HCOO]- 332.13260 185.5
[M+CH3COO]- 346.14825 202.7
[M+Na-2H]- 308.10907 169.3
[M]+ 287.13385 169.3
[M]- 287.13495 169.3
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