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]+ 321.123376 175.1
[M+Na]+ 343.105318 184.2
[M-H]- 319.108824 184.6
[M+NH4]+ 338.149923 186.4
[M+K]+ 359.079258 181.0
[M+H-H2O]+ 303.113360 165.3
[M+HCOO]- 365.114301 192.8
[M+CH3COO]- 379.129951 186.5
[M+Na-2H]- 341.090766 178.6
[M]+ 320.11555142 177.1
[M]- 320.11664858 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.