CID 118753351

1429908-33-7

Structural Information

Molecular Formula

C₁₈H₂₀N₂O₂S

SMILES

CC1=C(C=CC(=C1)C(=O)O)SC2=CC=CC=C2N3CCNCC3

InChI

InChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)

InChIKey

ROOVDZHALVSNIQ-UHFFFAOYSA-N

Compound name

3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 328.12454 Da
Monoisotopic Mass: 1.1
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]+	329.13182	175.9
[M+Na]+	351.11376	181.0
[M-H]-	327.11726	179.5
[M+NH4]+	346.15836	185.8
[M+K]+	367.08770	174.2
[M+H-H2O]+	311.12180	166.8
[M+HCOO]-	373.12274	185.0
[M+CH3COO]-	387.13839	184.0
[M+Na-2H]-	349.09921	174.9
[M]+	328.12399	171.8
[M]-	328.12509	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe