CID 242946

4-isothiocyanatobenzoic acid

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

274
Patents

179.0041 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 133.8
[M+Na]+ 201.993318 142.4
[M-H]- 177.996824 138.1
[M+NH4]+ 197.037923 154.1
[M+K]+ 217.967258 139.1
[M+H-H2O]+ 162.001360 128.0
[M+HCOO]- 224.002301 154.3
[M+CH3COO]- 238.017951 179.6
[M+Na-2H]- 199.978766 137.8
[M]+ 179.00355142 135.2
[M]- 179.00464858 135.2
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