CID 16656807

2-(cyanosulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1=CC(=C(C=C1C(=O)CSC#N)O)O
InChI
InChI=1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2
InChIKey
SVFLBLCWKKQKDW-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-2-oxoethyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

50
Patents

209.01466 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 147.8
[M+Na]+ 232.003878 158.1
[M-H]- 208.007384 149.8
[M+NH4]+ 227.048483 164.3
[M+K]+ 247.977818 154.7
[M+H-H2O]+ 192.011920 136.3
[M+HCOO]- 254.012861 160.9
[M+CH3COO]- 268.028511 192.0
[M+Na-2H]- 229.989326 149.2
[M]+ 209.01411142 144.7
[M]- 209.01520858 144.7
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