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]+ 446.15331 206.5
[M+Na]+ 468.13525 212.1
[M-H]- 444.13875 217.8
[M+NH4]+ 463.17985 216.3
[M+K]+ 484.10919 207.1
[M+H-H2O]+ 428.14329 197.3
[M+HCOO]- 490.14423 226.5
[M+CH3COO]- 504.15988 215.5
[M+Na-2H]- 466.12070 209.2
[M]+ 445.14548 211.3
[M]- 445.14658 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