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

15
Patents

310.09872 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10600 170.2
[M+Na]+ 333.08794 175.7
[M-H]- 309.09144 173.3
[M+NH4]+ 328.13254 182.1
[M+K]+ 349.06188 172.0
[M+H-H2O]+ 293.09598 161.8
[M+HCOO]- 355.09692 181.7
[M+CH3COO]- 369.11257 198.3
[M+Na-2H]- 331.07339 171.8
[M]+ 310.09817 170.3
[M]- 310.09927 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