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

19776
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

literature stripe

Patent stripe

patents stripe