CID 3038094

Succinaldehydic acid, 2-phenyl-, 4-(thiosemicarbazone)

Structural Information

Molecular Formula
C11H13N3O2S
SMILES
C1=CC=C(C=C1)C(C/C=N/NC(=S)N)C(=O)O
InChI
InChI=1S/C11H13N3O2S/c12-11(17)14-13-7-6-9(10(15)16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)(H3,12,14,17)/b13-7+
InChIKey
WMLLVESWJUBFDH-NTUHNPAUSA-N
Compound name
(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07285 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.080126 156.3
[M+Na]+ 274.062068 160.1
[M-H]- 250.065574 158.7
[M+NH4]+ 269.106673 171.9
[M+K]+ 290.036008 156.7
[M+H-H2O]+ 234.070110 148.6
[M+HCOO]- 296.071051 174.8
[M+CH3COO]- 310.086701 198.3
[M+Na-2H]- 272.047516 157.1
[M]+ 251.07230142 154.2
[M]- 251.07339858 154.2
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.