CID 16073436

Schembl2838528

Structural Information

Molecular Formula
C19H18ClFN2O5S
SMILES
CCNC1=CC2=C(C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C(=C1OS(=O)(=O)C)Cl
InChI
InChI=1S/C19H18ClFN2O5S/c1-4-23-12-9-13-14(16(20)18(12)28-29(3,25)26)15(19(24)22-2)17(27-13)10-5-7-11(21)8-6-10/h5-9,23H,4H2,1-3H3,(H,22,24)
InChIKey
CHARFQVBLZQJDC-UHFFFAOYSA-N
Compound name
[4-chloro-6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

440.0609 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06818 200.4
[M+Na]+ 463.05012 211.4
[M-H]- 439.05362 209.1
[M+NH4]+ 458.09472 212.9
[M+K]+ 479.02406 206.8
[M+H-H2O]+ 423.05816 193.6
[M+HCOO]- 485.05910 214.3
[M+CH3COO]- 499.07475 230.6
[M+Na-2H]- 461.03557 202.3
[M]+ 440.06035 211.2
[M]- 440.06145 211.2
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

patents stripe