CID 39870121

Methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H18N2O5S
SMILES
CC1=C(C(=C(O1)C)S(=O)(=O)N2CCNCC2)C(=O)OC
InChI
InChI=1S/C12H18N2O5S/c1-8-10(12(15)18-3)11(9(2)19-8)20(16,17)14-6-4-13-5-7-14/h13H,4-7H2,1-3H3
InChIKey
AUGGYXRPGPQYCZ-UHFFFAOYSA-N
Compound name
methyl 2,5-dimethyl-4-piperazin-1-ylsulfonylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.09363 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10091 166.8
[M+Na]+ 325.08285 174.1
[M-H]- 301.08635 170.5
[M+NH4]+ 320.12745 179.6
[M+K]+ 341.05679 172.5
[M+H-H2O]+ 285.09089 160.5
[M+HCOO]- 347.09183 177.5
[M+CH3COO]- 361.10748 196.1
[M+Na-2H]- 323.06830 166.1
[M]+ 302.09308 168.9
[M]- 302.09418 168.9
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.