CID 4659569

Tolcapone

Structural Information

Molecular Formula
C14H11NO5
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

538
References

19441
Patents

273.06372 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07100 156.9
[M+Na]+ 296.05294 164.3
[M-H]- 272.05644 161.9
[M+NH4]+ 291.09754 170.9
[M+K]+ 312.02688 156.9
[M+H-H2O]+ 256.06098 154.5
[M+HCOO]- 318.06192 179.1
[M+CH3COO]- 332.07757 188.9
[M+Na-2H]- 294.03839 161.5
[M]+ 273.06317 155.6
[M]- 273.06427 155.6
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

No patent data available for this compound.