CID 46937131

2-(4-carcoxy-5-isopropylthiazolyl)benzopiperidine

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CC(C)C1=C(N=C(S1)[C@@H]2CC3=CC=CC=C3CN2)C(=O)O
InChI
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey
HCUGCUQZFBURHR-LBPRGKRZSA-N
Compound name
5-propan-2-yl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1089 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 169.3
[M+Na]+ 325.09812 176.1
[M-H]- 301.10162 171.6
[M+NH4]+ 320.14272 183.8
[M+K]+ 341.07206 170.7
[M+H-H2O]+ 285.10616 162.5
[M+HCOO]- 347.10710 178.8
[M+CH3COO]- 361.12275 178.8
[M+Na-2H]- 323.08357 167.2
[M]+ 302.10835 168.0
[M]- 302.10945 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.