CID 1551302

Goldiol

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C=CCNC(=S)NC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C11H12N2O2S/c1-2-6-12-11(16)13-9-5-3-4-8(7-9)10(14)15/h2-5,7H,1,6H2,(H,14,15)(H2,12,13,16)

InChIKey

MYBKTPCYKBHNTE-UHFFFAOYSA-N

Compound name

3-(prop-2-enylcarbamothioylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 236.06195 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.069226	152.1
[M+Na]+	259.051168	157.6
[M-H]-	235.054674	154.1
[M+NH4]+	254.095773	168.7
[M+K]+	275.025108	153.1
[M+H-H2O]+	219.059210	145.4
[M+HCOO]-	281.060151	169.9
[M+CH3COO]-	295.075801	191.5
[M+Na-2H]-	257.036616	153.4
[M]+	236.06140142	151.0
[M]-	236.06249858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe