CID 3295448

618098-94-5

Structural Information

Molecular Formula
C19H16N2O3
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=C3)OCCO4)C=O
InChI
InChI=1S/C19H16N2O3/c1-13-2-5-16(6-3-13)21-11-15(12-22)19(20-21)14-4-7-17-18(10-14)24-9-8-23-17/h2-7,10-12H,8-9H2,1H3
InChIKey
JBMSOTZTYFETJZ-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1161 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12338 175.1
[M+Na]+ 343.10532 184.2
[M-H]- 319.10882 184.6
[M+NH4]+ 338.14992 186.4
[M+K]+ 359.07926 181.0
[M+H-H2O]+ 303.11336 165.3
[M+HCOO]- 365.11430 192.8
[M+CH3COO]- 379.12995 186.5
[M+Na-2H]- 341.09077 178.6
[M]+ 320.11555 177.1
[M]- 320.11665 177.1
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.