CID 503322

Schembl7549674

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CC1=CC(=C(C=C1)C)CN2CCN(CC2)C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C17H21N3O2S/c1-12-3-4-13(2)14(9-12)10-19-5-7-20(8-6-19)17-18-15(11-23-17)16(21)22/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)
InChIKey
OSQHNVJNVMDXCO-UHFFFAOYSA-N
Compound name
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

331.13544 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 178.0
[M+Na]+ 354.12466 185.1
[M-H]- 330.12816 182.7
[M+NH4]+ 349.16926 189.6
[M+K]+ 370.09860 179.6
[M+H-H2O]+ 314.13270 169.1
[M+HCOO]- 376.13364 188.6
[M+CH3COO]- 390.14929 187.2
[M+Na-2H]- 352.11011 174.2
[M]+ 331.13489 177.4
[M]- 331.13599 177.4
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