CID 9861547

(3s)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol

Structural Information

Molecular Formula

C₁₄H₁₇NO₃S₂

SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H](C2)S

InChI

InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

InChIKey

BLIQFUCBRCDFAI-ZDUSSCGKSA-N

Compound name

(3S)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 311.06497 Da
Monoisotopic Mass: 2.2
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]+	312.072246	180.4
[M+Na]+	334.054188	191.0
[M-H]-	310.057694	184.5
[M+NH4]+	329.098793	194.9
[M+K]+	350.028128	185.5
[M+H-H2O]+	294.062230	168.3
[M+HCOO]-	356.063171	185.8
[M+CH3COO]-	370.078821	204.7
[M+Na-2H]-	332.039636	177.7
[M]+	311.06442142	178.2
[M]-	311.06551858	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe