CID 691957

Tos-pro-oh

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)O

InChI

InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

InChIKey

CGPHGPCHVUSFFA-NSHDSACASA-N

Compound name

(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 417
Patents: 269.07217 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.07945	159.5
[M+Na]+	292.06139	168.7
[M+NH4]+	287.10599	165.6
[M+K]+	308.03533	165.0
[M-H]-	268.06489	159.6
[M+Na-2H]-	290.04684	163.2
[M]+	269.07162	160.9
[M]-	269.07272	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe