CID 6433118

Lirimilast

Structural Information

Molecular Formula
C17H12Cl2N2O6S
SMILES
CS(=O)(=O)OC1=CC2=C(C=C1)C(=C(O2)C(=O)C3=C(C=C(C=C3)Cl)Cl)NC(=O)N
InChI
InChI=1S/C17H12Cl2N2O6S/c1-28(24,25)27-9-3-5-11-13(7-9)26-16(14(11)21-17(20)23)15(22)10-4-2-8(18)6-12(10)19/h2-7H,1H3,(H3,20,21,23)
InChIKey
YPFLFUJKZDAXRA-UHFFFAOYSA-N
Compound name
[3-(carbamoylamino)-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

2379
Patents

441.9793 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.98658 197.6
[M+Na]+ 464.96852 209.7
[M+NH4]+ 460.01312 202.8
[M+K]+ 480.94246 204.8
[M-H]- 440.97202 200.8
[M+Na-2H]- 462.95397 201.7
[M]+ 441.97875 201.0
[M]- 441.97985 201.0
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