CID 616841

3,5-diisothiocyanatobenzoic acid

Structural Information

Molecular Formula

C₉H₄N₂O₂S₂

SMILES

C1=C(C=C(C=C1N=C=S)N=C=S)C(=O)O

InChI

InChI=1S/C9H4N2O2S2/c12-9(13)6-1-7(10-4-14)3-8(2-6)11-5-15/h1-3H,(H,12,13)

InChIKey

FYIAGFHYULXJLE-UHFFFAOYSA-N

Compound name

3,5-diisothiocyanatobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 235.97142 Da
Monoisotopic Mass: 4.2
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]+	236.97870	150.3
[M+Na]+	258.96064	160.2
[M+NH4]+	254.00524	157.5
[M+K]+	274.93458	150.6
[M-H]-	234.96414	152.4
[M+Na-2H]-	256.94609	154.8
[M]+	235.97087	152.9
[M]-	235.97197	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe