CID 15955745

Schembl6816359

Structural Information

Molecular Formula
C19H15N3O4S
SMILES
C1=CC(=CC(=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3)C(=O)O
InChI
InChI=1S/C19H15N3O4S/c23-17(16-5-2-10-26-16)20-13-6-8-14(9-7-13)21-19(27)22-15-4-1-3-12(11-15)18(24)25/h1-11H,(H,20,23)(H,24,25)(H2,21,22,27)
InChIKey
SWVVDMMMEQUMDR-UHFFFAOYSA-N
Compound name
3-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

381.07834 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08562 189.0
[M+Na]+ 404.06756 193.2
[M-H]- 380.07106 198.3
[M+NH4]+ 399.11216 199.2
[M+K]+ 420.04150 189.4
[M+H-H2O]+ 364.07560 180.4
[M+HCOO]- 426.07654 207.7
[M+CH3COO]- 440.09219 218.9
[M+Na-2H]- 402.05301 189.7
[M]+ 381.07779 189.3
[M]- 381.07889 189.3
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