CID 201163

4,5,6,7-tetrahydro-2-o-tolyl-4-benzothiazolecarboxylic acid

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CC(C)CC(C(=O)NOC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H22N2O4/c1-14(2)13-17(21-18(23)15-9-5-3-6-10-15)19(24)22-26-20(25)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKey
FUSCRTKCQYGJDN-UHFFFAOYSA-N
Compound name
[(2-benzamido-4-methylpentanoyl)amino] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.15796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 185.0
[M+Na]+ 377.14718 193.5
[M+NH4]+ 372.19178 189.8
[M+K]+ 393.12112 189.2
[M-H]- 353.15068 187.5
[M+Na-2H]- 375.13263 190.6
[M]+ 354.15741 186.4
[M]- 354.15851 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.