CID 3006475

Chembl98523

Structural Information

Molecular Formula
C21H17ClN4O4S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CO3)C#N)Cl)OC
InChI
InChI=1S/C21H17ClN4O4S/c1-28-18-10-19(29-2)16(9-14(18)22)26-21(31)25-15-6-5-13(8-12(15)11-23)24-20(27)17-4-3-7-30-17/h3-10H,1-2H3,(H,24,27)(H2,25,26,31)
InChIKey
BXFNYZZUCCFYSD-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

456.06592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07320 219.4
[M+Na]+ 479.05514 228.7
[M-H]- 455.05864 228.2
[M+NH4]+ 474.09974 227.8
[M+K]+ 495.02908 222.9
[M+H-H2O]+ 439.06318 204.7
[M+HCOO]- 501.06412 231.4
[M+CH3COO]- 515.07977 241.6
[M+Na-2H]- 477.04059 216.7
[M]+ 456.06537 220.5
[M]- 456.06647 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe