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 186.0
[M+Na]+ 377.14718 187.4
[M-H]- 353.15068 191.5
[M+NH4]+ 372.19178 196.9
[M+K]+ 393.12112 185.7
[M+H-H2O]+ 337.15522 176.7
[M+HCOO]- 399.15616 206.7
[M+CH3COO]- 413.17181 217.6
[M+Na-2H]- 375.13263 185.7
[M]+ 354.15741 185.8
[M]- 354.15851 185.8
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.