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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07225 180.4
[M+Na]+ 334.05419 191.0
[M-H]- 310.05769 184.5
[M+NH4]+ 329.09879 194.9
[M+K]+ 350.02813 185.5
[M+H-H2O]+ 294.06223 168.3
[M+HCOO]- 356.06317 185.8
[M+CH3COO]- 370.07882 204.7
[M+Na-2H]- 332.03964 177.7
[M]+ 311.06442 178.2
[M]- 311.06552 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe