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

1
Patents

167.0041 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 127.7
[M+Na]+ 189.99332 139.2
[M+NH4]+ 185.03792 132.8
[M+K]+ 205.96726 129.5
[M-H]- 165.99682 121.9
[M+Na-2H]- 187.97877 131.2
[M]+ 167.00355 127.2
[M]- 167.00465 127.2
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