CID 12099957

340041-91-0

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O4S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12/h3-6H,1-2,7-9H2
InChIKey
RCEYIHLMZBWOJK-UHFFFAOYSA-N
Compound name
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

270.0674 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.074676 159.1
[M+Na]+ 293.056618 164.9
[M-H]- 269.060124 164.5
[M+NH4]+ 288.101223 175.0
[M+K]+ 309.030558 157.9
[M+H-H2O]+ 253.064660 156.7
[M+HCOO]- 315.065601 176.2
[M+CH3COO]- 329.081251 185.1
[M+Na-2H]- 291.042066 163.7
[M]+ 270.06685142 157.3
[M]- 270.06794858 157.3
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