CID 960740

4-(3-cinnamoyl-2-thioureido)benzoic acid

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
C1=CC=C(C=C1)/C=C/C(=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)/b11-6+
InChIKey
AZWJKEWVFXUXEK-IZZDOVSWSA-N
Compound name
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 174.6
[M+Na]+ 349.06172 184.2
[M+NH4]+ 344.10632 180.4
[M+K]+ 365.03566 176.8
[M-H]- 325.06522 177.5
[M+Na-2H]- 347.04717 180.8
[M]+ 326.07195 176.8
[M]- 326.07305 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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