CID 9956732

Schembl6815737

Structural Information

Molecular Formula
C25H23FN4O3S
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=C(C=C(C(=C2)OC)NC(=O)C3=CC=CC=C3F)OC
InChI
InChI=1S/C25H23FN4O3S/c1-15(17-10-8-16(14-27)9-11-17)28-25(34)30-21-13-22(32-2)20(12-23(21)33-3)29-24(31)18-6-4-5-7-19(18)26/h4-13,15H,1-3H3,(H,29,31)(H2,28,30,34)
InChIKey
ATMJGGXWNSUDPI-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

478.1475 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.15478 224.5
[M+Na]+ 501.13672 230.8
[M-H]- 477.14022 230.3
[M+NH4]+ 496.18132 230.2
[M+K]+ 517.11066 224.4
[M+H-H2O]+ 461.14476 207.1
[M+HCOO]- 523.14570 237.0
[M+CH3COO]- 537.16135 250.1
[M+Na-2H]- 499.12217 220.6
[M]+ 478.14695 220.4
[M]- 478.14805 220.4
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