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]+ 355.165236 186.0
[M+Na]+ 377.147178 187.4
[M-H]- 353.150684 191.5
[M+NH4]+ 372.191783 196.9
[M+K]+ 393.121118 185.7
[M+H-H2O]+ 337.155220 176.7
[M+HCOO]- 399.156161 206.7
[M+CH3COO]- 413.171811 217.6
[M+Na-2H]- 375.132626 185.7
[M]+ 354.15741142 185.8
[M]- 354.15850858 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.