CID 9838712

Reparixin

Structural Information

Molecular Formula
C14H21NO3S
SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)NS(=O)(=O)C
InChI
InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
InChIKey
KQDRVXQXKZXMHP-LLVKDONJSA-N
Compound name
(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

89
References

1289
Patents

283.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13148 164.6
[M+Na]+ 306.11342 169.9
[M-H]- 282.11692 167.9
[M+NH4]+ 301.15802 180.5
[M+K]+ 322.08736 167.4
[M+H-H2O]+ 266.12146 158.1
[M+HCOO]- 328.12240 179.6
[M+CH3COO]- 342.13805 202.0
[M+Na-2H]- 304.09887 164.4
[M]+ 283.12365 167.8
[M]- 283.12475 167.8
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.