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]+ 252.08013 156.3
[M+Na]+ 274.06207 160.1
[M-H]- 250.06557 158.7
[M+NH4]+ 269.10667 171.9
[M+K]+ 290.03601 156.7
[M+H-H2O]+ 234.07011 148.6
[M+HCOO]- 296.07105 174.8
[M+CH3COO]- 310.08670 198.3
[M+Na-2H]- 272.04752 157.1
[M]+ 251.07230 154.2
[M]- 251.07340 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.