CID 3006471

Chembl99104

Structural Information

Molecular Formula
C19H17N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C19H17N3O2S/c1-13-4-2-5-16(12-13)22-19(25)21-15-9-7-14(8-10-15)20-18(23)17-6-3-11-24-17/h2-12H,1H3,(H,20,23)(H2,21,22,25)
InChIKey
QCVSRKDOEVXSQT-UHFFFAOYSA-N
Compound name
N-[4-[(3-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

351.10416 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11144 183.5
[M+Na]+ 374.09338 189.0
[M-H]- 350.09688 194.2
[M+NH4]+ 369.13798 196.3
[M+K]+ 390.06732 184.6
[M+H-H2O]+ 334.10142 175.0
[M+HCOO]- 396.10236 204.3
[M+CH3COO]- 410.11801 216.2
[M+Na-2H]- 372.07883 185.2
[M]+ 351.10361 184.3
[M]- 351.10471 184.3
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