CID 3006466

Chembl100167

Structural Information

Molecular Formula
C19H16ClN3O2S
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3)Cl
InChI
InChI=1S/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)
InChIKey
GZLNHXTXALDNBU-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

385.0652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07248 192.6
[M+Na]+ 408.05442 199.6
[M-H]- 384.05792 203.5
[M+NH4]+ 403.09902 205.1
[M+K]+ 424.02836 193.6
[M+H-H2O]+ 368.06246 185.0
[M+HCOO]- 430.06340 208.7
[M+CH3COO]- 444.07905 202.7
[M+Na-2H]- 406.03987 192.9
[M]+ 385.06465 196.1
[M]- 385.06575 196.1
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