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

1
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

patents stripe