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]+ 309.12338 170.3
[M+Na]+ 331.10532 178.2
[M-H]- 307.10882 178.3
[M+NH4]+ 326.14992 181.2
[M+K]+ 347.07926 175.0
[M+H-H2O]+ 291.11336 160.8
[M+HCOO]- 353.11430 186.8
[M+CH3COO]- 367.12995 181.1
[M+Na-2H]- 329.09077 174.9
[M]+ 308.11555 170.5
[M]- 308.11665 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.