CID 960739

Schembl7814630

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
C1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)
InChIKey
AZWJKEWVFXUXEK-UHFFFAOYSA-N
Compound name
4-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

326.0725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 175.5
[M+Na]+ 349.06172 179.8
[M-H]- 325.06522 180.3
[M+NH4]+ 344.10632 187.9
[M+K]+ 365.03566 174.1
[M+H-H2O]+ 309.06976 167.4
[M+HCOO]- 371.07070 192.4
[M+CH3COO]- 385.08635 206.5
[M+Na-2H]- 347.04717 175.9
[M]+ 326.07195 174.2
[M]- 326.07305 174.2
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

No patent data available for this compound.