CID 9912195

Schembl6816443

Structural Information

Molecular Formula
C25H23FN4O2S
SMILES
CCOC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)C#N)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C25H23FN4O2S/c1-3-32-23-14-19(12-13-22(23)30-24(31)20-6-4-5-7-21(20)26)29-25(33)28-16(2)18-10-8-17(15-27)9-11-18/h4-14,16H,3H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKey
MNWXBRGNWXIYIH-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]-2-ethoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

462.1526 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15988 221.7
[M+Na]+ 485.14182 227.7
[M-H]- 461.14532 227.1
[M+NH4]+ 480.18642 227.9
[M+K]+ 501.11576 220.3
[M+H-H2O]+ 445.14986 204.4
[M+HCOO]- 507.15080 234.1
[M+CH3COO]- 521.16645 246.9
[M+Na-2H]- 483.12727 218.2
[M]+ 462.15205 216.1
[M]- 462.15315 216.1
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