CID 75046

3-isothiocyanatobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

179.0041 Da
Monoisotopic Mass

3.0
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

No literature data available for this compound.

Patent stripe

patents stripe