CID 84628169

2413868-74-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₂S

SMILES

CC(C)(C)C1=CC2=C(C=C1)N=C(S2)C(=O)O

InChI

InChI=1S/C12H13NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h4-6H,1-3H3,(H,14,15)

InChIKey

BXHHBUBOXZTEPS-UHFFFAOYSA-N

Compound name

6-tert-butyl-1,3-benzothiazole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.0667 Da
Monoisotopic Mass: 3.9
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]+	236.073976	152.0
[M+Na]+	258.055918	162.6
[M-H]-	234.059424	155.2
[M+NH4]+	253.100523	172.0
[M+K]+	274.029858	159.0
[M+H-H2O]+	218.063960	147.1
[M+HCOO]-	280.064901	167.9
[M+CH3COO]-	294.080551	187.3
[M+Na-2H]-	256.041366	155.1
[M]+	235.06615142	156.9
[M]-	235.06724858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe