CID 4129546

90055-55-3

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₂S

SMILES

C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O

InChI

InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)

InChIKey

DCASRSISIKYPDD-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 172
References: 43324
Patents: 307.04337 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]+	308.050646	167.1
[M+Na]+	330.032588	174.7
[M-H]-	306.036094	172.0
[M+NH4]+	325.077193	184.1
[M+K]+	346.006528	169.0
[M+H-H2O]+	290.040630	161.4
[M+HCOO]-	352.041571	175.2
[M+CH3COO]-	366.057221	177.7
[M+Na-2H]-	328.018036	166.2
[M]+	307.04282142	168.5
[M]-	307.04391858	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe