CID 3800423

1008006-09-4

Structural Information

Molecular Formula
C15H19N3O7S
SMILES
C1CC(N(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H19N3O7S/c19-15(20)13-2-1-5-17(13)12-4-3-11(10-14(12)18(21)22)26(23,24)16-6-8-25-9-7-16/h3-4,10,13H,1-2,5-9H2,(H,19,20)
InChIKey
VLXKCNCMNNMBSV-UHFFFAOYSA-N
Compound name
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.09436 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10164 177.6
[M+Na]+ 408.08358 185.6
[M+NH4]+ 403.12818 181.4
[M+K]+ 424.05752 186.9
[M-H]- 384.08708 180.3
[M+Na-2H]- 406.06903 180.3
[M]+ 385.09381 179.3
[M]- 385.09491 179.3
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

No patent data available for this compound.