CID 984170

171009-07-7

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C
InChI
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKey
OWPMENVYXDJDOW-UHFFFAOYSA-N
Compound name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

430
Patents

352.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 185.4
[M+Na]+ 375.13152 200.2
[M+NH4]+ 370.17612 191.9
[M+K]+ 391.10546 196.1
[M-H]- 351.13502 192.0
[M+Na-2H]- 373.11697 190.1
[M]+ 352.14175 189.4
[M]- 352.14285 189.4
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