CID 15955721

Schembl6810826

Structural Information

Molecular Formula
C25H23N3O3S
SMILES
COC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NCCC3=CC4=CC=CC=C4O3
InChI
InChI=1S/C25H23N3O3S/c1-30-23-9-5-3-7-21(23)24(29)27-18-10-12-19(13-11-18)28-25(32)26-15-14-20-16-17-6-2-4-8-22(17)31-20/h2-13,16H,14-15H2,1H3,(H,27,29)(H2,26,28,32)
InChIKey
QFHPMNCWMITZRP-UHFFFAOYSA-N
Compound name
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

445.14603 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.153306 206.5
[M+Na]+ 468.135248 212.1
[M-H]- 444.138754 217.8
[M+NH4]+ 463.179853 216.3
[M+K]+ 484.109188 207.1
[M+H-H2O]+ 428.143290 197.3
[M+HCOO]- 490.144231 226.5
[M+CH3COO]- 504.159881 215.5
[M+Na-2H]- 466.120696 209.2
[M]+ 445.14548142 211.3
[M]- 445.14657858 211.3
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