CID 16073431

Schembl2845753

Structural Information

Molecular Formula
C21H22F2N2O4S
SMILES
CCC1=CC2=C(C=C1N(CCF)S(=O)(=O)C)OC(=C2C(=O)NC)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H22F2N2O4S/c1-4-13-11-16-18(12-17(13)25(10-9-22)30(3,27)28)29-20(19(16)21(26)24-2)14-5-7-15(23)8-6-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,26)
InChIKey
ZQYIBRZFCBABTC-UHFFFAOYSA-N
Compound name
5-ethyl-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

436.12683 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13411 202.4
[M+Na]+ 459.11605 211.4
[M-H]- 435.11955 210.3
[M+NH4]+ 454.16065 214.4
[M+K]+ 475.08999 208.0
[M+H-H2O]+ 419.12409 193.1
[M+HCOO]- 481.12503 219.3
[M+CH3COO]- 495.14068 235.1
[M+Na-2H]- 457.10150 202.7
[M]+ 436.12628 209.8
[M]- 436.12738 209.8
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

patents stripe