CID 27980

M-thiocyanobenzoic acid

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC(=CC(=C1)SC#N)C(=O)O
InChI
InChI=1S/C8H5NO2S/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,(H,10,11)
InChIKey
LUCYABSAYIDKJV-UHFFFAOYSA-N
Compound name
3-thiocyanatobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

179.0041 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 140.7
[M+Na]+ 201.99332 151.3
[M-H]- 177.99682 143.9
[M+NH4]+ 197.03792 158.9
[M+K]+ 217.96726 148.2
[M+H-H2O]+ 162.00136 129.1
[M+HCOO]- 224.00230 155.3
[M+CH3COO]- 238.01795 188.6
[M+Na-2H]- 199.97877 143.5
[M]+ 179.00355 137.4
[M]- 179.00465 137.4
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