CID 16228453

1-(butane-1-sulfonyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C9H17NO4S
SMILES
CCCCS(=O)(=O)N1CCCC1C(=O)O
InChI
InChI=1S/C9H17NO4S/c1-2-3-7-15(13,14)10-6-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKey
NSVGZDWWWLPNFH-UHFFFAOYSA-N
Compound name
1-butylsulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

235.08783 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.095106 152.6
[M+Na]+ 258.077048 159.0
[M-H]- 234.080554 153.2
[M+NH4]+ 253.121653 170.6
[M+K]+ 274.050988 157.1
[M+H-H2O]+ 218.085090 147.3
[M+HCOO]- 280.086031 165.8
[M+CH3COO]- 294.101681 183.9
[M+Na-2H]- 256.062496 152.1
[M]+ 235.08728142 154.2
[M]- 235.08837858 154.2
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