CID 2060907

618383-31-6

Structural Information

Molecular Formula
C18H16N2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3CO)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-11,21H,8-9,12H2
InChIKey
LFXGGWQGSIEWLR-UHFFFAOYSA-N
Compound name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

308.1161 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 170.3
[M+Na]+ 331.105318 178.2
[M-H]- 307.108824 178.3
[M+NH4]+ 326.149923 181.2
[M+K]+ 347.079258 175.0
[M+H-H2O]+ 291.113360 160.8
[M+HCOO]- 353.114301 186.8
[M+CH3COO]- 367.129951 181.1
[M+Na-2H]- 329.090766 174.9
[M]+ 308.11555142 170.5
[M]- 308.11664858 170.5
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

No patent data available for this compound.