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 182.8
[M+Na]+ 408.08358 185.0
[M-H]- 384.08708 188.7
[M+NH4]+ 403.12818 189.8
[M+K]+ 424.05752 179.2
[M+H-H2O]+ 368.09162 179.4
[M+HCOO]- 430.09256 191.9
[M+CH3COO]- 444.10821 203.8
[M+Na-2H]- 406.06903 185.4
[M]+ 385.09381 178.4
[M]- 385.09491 178.4
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.