CID 30950

4-isothiazolecarboxylic acid, 5-chloro-3-methyl-, 3-(4-methyl-1-piperazinyl)propyl ester

Structural Information

Molecular Formula
C13H20ClN3O2S
SMILES
CC1=NSC(=C1C(=O)OCCCN2CCN(CC2)C)Cl
InChI
InChI=1S/C13H20ClN3O2S/c1-10-11(12(14)20-15-10)13(18)19-9-3-4-17-7-5-16(2)6-8-17/h3-9H2,1-2H3
InChIKey
CDPQBPCIYSCKCQ-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)propyl 5-chloro-3-methyl-1,2-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09647 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10375 172.0
[M+Na]+ 340.08569 179.5
[M-H]- 316.08919 174.5
[M+NH4]+ 335.13029 185.9
[M+K]+ 356.05963 175.1
[M+H-H2O]+ 300.09373 164.1
[M+HCOO]- 362.09467 179.2
[M+CH3COO]- 376.11032 202.3
[M+Na-2H]- 338.07114 168.2
[M]+ 317.09592 175.5
[M]- 317.09702 175.5
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.