CID 17756752

(r)-dihydrocamalexate

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

C1C(N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)

InChIKey

GTTVJFCVXYCPHB-UHFFFAOYSA-N

Compound name

2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 4
Patents: 246.0463 Da
Monoisotopic Mass: 1.9
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]+	247.05358	152.5
[M+Na]+	269.03552	162.9
[M-H]-	245.03902	156.5
[M+NH4]+	264.08012	171.3
[M+K]+	285.00946	158.1
[M+H-H2O]+	229.04356	146.8
[M+HCOO]-	291.04450	168.4
[M+CH3COO]-	305.06015	165.0
[M+Na-2H]-	267.02097	153.0
[M]+	246.04575	154.0
[M]-	246.04685	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe