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

157
Patents

179.0041 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 133.8
[M+Na]+ 201.99332 142.4
[M-H]- 177.99682 138.1
[M+NH4]+ 197.03792 154.1
[M+K]+ 217.96726 139.1
[M+H-H2O]+ 162.00136 128.0
[M+HCOO]- 224.00230 154.3
[M+CH3COO]- 238.01795 179.6
[M+Na-2H]- 199.97877 137.8
[M]+ 179.00355 135.2
[M]- 179.00465 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