CID 656974

4-(1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C19H16N2O6
SMILES
CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCO4)C(=O)O
InChI
InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKey
LCTWZJKHOGKNMX-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

368.10083 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10811 183.3
[M+Na]+ 391.09005 191.8
[M-H]- 367.09355 189.5
[M+NH4]+ 386.13465 192.2
[M+K]+ 407.06399 188.8
[M+H-H2O]+ 351.09809 176.6
[M+HCOO]- 413.09903 196.9
[M+CH3COO]- 427.11468 193.0
[M+Na-2H]- 389.07550 181.9
[M]+ 368.10028 185.5
[M]- 368.10138 185.5
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

patents stripe