CID 27981

P-thiocyanobenzoic acid

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC(=CC=C1C(=O)O)SC#N
InChI
InChI=1S/C8H5NO2S/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4H,(H,10,11)
InChIKey
ZXHCITRMALCKPV-UHFFFAOYSA-N
Compound name
4-thiocyanatobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

179.0041 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 140.7
[M+Na]+ 201.993318 151.3
[M-H]- 177.996824 143.9
[M+NH4]+ 197.037923 158.9
[M+K]+ 217.967258 148.2
[M+H-H2O]+ 162.001360 129.1
[M+HCOO]- 224.002301 155.3
[M+CH3COO]- 238.017951 188.6
[M+Na-2H]- 199.978766 143.5
[M]+ 179.00355142 137.4
[M]- 179.00464858 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

No literature data available for this compound.

Patent stripe

patents stripe