CID 3047613

Brn 1486462

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)CCl
InChI
InChI=1S/C13H16ClNO3S/c1-10-4-6-11(7-5-10)19(17,18)15-8-2-3-12(15)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKey
FYVAGIMTCLFTRI-LBPRGKRZSA-N
Compound name
2-chloro-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05396 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 166.9
[M+Na]+ 324.04318 175.3
[M-H]- 300.04668 172.6
[M+NH4]+ 319.08778 183.9
[M+K]+ 340.01712 170.5
[M+H-H2O]+ 284.05122 161.2
[M+HCOO]- 346.05216 177.2
[M+CH3COO]- 360.06781 196.9
[M+Na-2H]- 322.02863 166.1
[M]+ 301.05341 170.3
[M]- 301.05451 170.3
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.