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
5
Annotation Hits

89
References

1608
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

literature stripe

Patent stripe

patents stripe