CID 242946

4-carboxyphenyl isothiocyanate

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC(=CC=C1C(=O)O)N=C=S
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
InChIKey
RBEFRYQKJYMLCC-UHFFFAOYSA-N
Compound name
4-isothiocyanatobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

230
Patents

179.0041 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 136.0
[M+Na]+ 201.99332 147.5
[M+NH4]+ 197.03792 144.1
[M+K]+ 217.96726 139.7
[M-H]- 177.99682 138.0
[M+Na-2H]- 199.97877 142.0
[M]+ 179.00355 138.5
[M]- 179.00465 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe