CID 214679

33695-00-0

Structural Information

Molecular Formula

C₁₄H₁₃NO₂S

SMILES

C1CC(C2=C(C1)SC(=N2)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C14H13NO2S/c16-14(17)10-7-4-8-11-12(10)15-13(18-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)

InChIKey

BIWXJHXYNCFSPY-UHFFFAOYSA-N

Compound name

2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 259.0667 Da
Monoisotopic Mass: 2.9
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]+	260.073976	156.5
[M+Na]+	282.055918	164.3
[M-H]-	258.059424	161.6
[M+NH4]+	277.100523	174.7
[M+K]+	298.029858	159.7
[M+H-H2O]+	242.063960	150.1
[M+HCOO]-	304.064901	170.6
[M+CH3COO]-	318.080551	168.1
[M+Na-2H]-	280.041366	157.5
[M]+	259.06615142	156.1
[M]-	259.06724858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe