CID 94836

3,4-dihydroxyphenyl thiocyanate

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1=CC(=C(C=C1SC#N)O)O
InChI
InChI=1S/C7H5NO2S/c8-4-11-5-1-2-6(9)7(10)3-5/h1-3,9-10H
InChIKey
VRLFTHKJVNALNA-UHFFFAOYSA-N
Compound name
(3,4-dihydroxyphenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

167.0041 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.011376 136.0
[M+Na]+ 189.993318 147.4
[M-H]- 165.996824 138.4
[M+NH4]+ 185.037923 154.4
[M+K]+ 205.967258 144.0
[M+H-H2O]+ 150.001360 125.1
[M+HCOO]- 212.002301 150.3
[M+CH3COO]- 226.017951 184.7
[M+Na-2H]- 187.978766 139.4
[M]+ 167.00355142 132.3
[M]- 167.00464858 132.3
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