CID 66698098

Benzyl 4-(ethenesulfonyl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C14H18N2O4S
SMILES
C=CS(=O)(=O)N1CCN(CC1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H18N2O4S/c1-2-21(18,19)16-10-8-15(9-11-16)14(17)20-12-13-6-4-3-5-7-13/h2-7H,1,8-12H2
InChIKey
KZTJZXMHRNWSRC-UHFFFAOYSA-N
Compound name
benzyl 4-ethenylsulfonylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

310.09872 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.105996 170.2
[M+Na]+ 333.087938 175.7
[M-H]- 309.091444 173.3
[M+NH4]+ 328.132543 182.1
[M+K]+ 349.061878 172.0
[M+H-H2O]+ 293.095980 161.8
[M+HCOO]- 355.096921 181.7
[M+CH3COO]- 369.112571 198.3
[M+Na-2H]- 331.073386 171.8
[M]+ 310.09817142 170.3
[M]- 310.09926858 170.3
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