CID 3075829

128959-23-9

Structural Information

Molecular Formula

C₁₇H₂₁NOS

SMILES

CC(CC1=CC=CC=C1SC2=CC=CC=C2OC)NC

InChI

InChI=1S/C17H21NOS/c1-13(18-2)12-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19-3/h4-11,13,18H,12H2,1-3H3

InChIKey

CPZHRXPRIXYSLY-UHFFFAOYSA-N

Compound name

1-[2-(2-methoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 287.1344 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.141676	166.7
[M+Na]+	310.123618	172.9
[M-H]-	286.127124	173.2
[M+NH4]+	305.168223	182.7
[M+K]+	326.097558	168.2
[M+H-H2O]+	270.131660	158.7
[M+HCOO]-	332.132601	185.1
[M+CH3COO]-	346.148251	204.7
[M+Na-2H]-	308.109066	168.2
[M]+	287.13385142	169.9
[M]-	287.13494858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe