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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97870 147.2
[M+Na]+ 258.96064 155.9
[M-H]- 234.96414 152.2
[M+NH4]+ 254.00524 165.4
[M+K]+ 274.93458 150.0
[M+H-H2O]+ 218.96868 140.3
[M+HCOO]- 280.96962 163.8
[M+CH3COO]- 294.98527 193.7
[M+Na-2H]- 256.94609 148.9
[M]+ 235.97087 149.3
[M]- 235.97197 149.3
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

patents stripe