CID 3046508

62232-58-0

Structural Information

Molecular Formula
C18H23NOS
SMILES
CN(C)CCCCOC1=CC=CC=C1SC2=CC=CC=C2
InChI
InChI=1S/C18H23NOS/c1-19(2)14-8-9-15-20-17-12-6-7-13-18(17)21-16-10-4-3-5-11-16/h3-7,10-13H,8-9,14-15H2,1-2H3
InChIKey
MPTIXZDKASPALQ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(2-phenylsulfanylphenoxy)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

301.15002 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.15730 171.5
[M+Na]+ 324.13924 176.8
[M-H]- 300.14274 178.8
[M+NH4]+ 319.18384 187.4
[M+K]+ 340.11318 172.8
[M+H-H2O]+ 284.14728 162.8
[M+HCOO]- 346.14822 191.1
[M+CH3COO]- 360.16387 209.0
[M+Na-2H]- 322.12469 173.5
[M]+ 301.14947 176.4
[M]- 301.15057 176.4
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

patents stripe