CID 118752984

7jdj9u54xv

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CCOC1=NN(C=C1CCC(=O)O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C15H18N2O4/c1-2-21-15-12(5-8-14(19)20)10-17(16-15)9-11-3-6-13(18)7-4-11/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H,19,20)
InChIKey
WPLGCUSQVAOKNJ-UHFFFAOYSA-N
Compound name
3-[3-ethoxy-1-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.12665 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 166.2
[M+Na]+ 313.115868 173.7
[M-H]- 289.119374 168.0
[M+NH4]+ 308.160473 179.5
[M+K]+ 329.089808 170.0
[M+H-H2O]+ 273.123910 157.9
[M+HCOO]- 335.124851 185.4
[M+CH3COO]- 349.140501 197.0
[M+Na-2H]- 311.101316 167.1
[M]+ 290.12610142 169.3
[M]- 290.12719858 169.3
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