CID 3069934

85486-56-2

Structural Information

Molecular Formula
C14H25N3O3S
SMILES
CC1(C(NC(S1)(C)CC(=O)N2CCN(CC2)C)C(=O)O)C
InChI
InChI=1S/C14H25N3O3S/c1-13(2)11(12(19)20)15-14(3,21-13)9-10(18)17-7-5-16(4)6-8-17/h11,15H,5-9H2,1-4H3,(H,19,20)
InChIKey
GBUMGLXNBYBLHC-UHFFFAOYSA-N
Compound name
2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.16165 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16893 171.8
[M+Na]+ 338.15087 176.9
[M-H]- 314.15437 171.1
[M+NH4]+ 333.19547 187.2
[M+K]+ 354.12481 174.0
[M+H-H2O]+ 298.15891 166.5
[M+HCOO]- 360.15985 176.9
[M+CH3COO]- 374.17550 199.1
[M+Na-2H]- 336.13632 168.3
[M]+ 315.16110 168.8
[M]- 315.16220 168.8
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

patents stripe