CID 974440

887408-55-1

Structural Information

Molecular Formula
C13H12N2O4
SMILES
COC1=CC=C(C=C1)C2=NN(C=C2C=O)CC(=O)O
InChI
InChI=1S/C13H12N2O4/c1-19-11-4-2-9(3-5-11)13-10(8-16)6-15(14-13)7-12(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKey
XHRPYZQGFKYPRQ-UHFFFAOYSA-N
Compound name
2-[4-formyl-3-(4-methoxyphenyl)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

260.0797 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08698 155.5
[M+Na]+ 283.06892 164.7
[M-H]- 259.07242 159.1
[M+NH4]+ 278.11352 170.7
[M+K]+ 299.04286 161.7
[M+H-H2O]+ 243.07696 147.5
[M+HCOO]- 305.07790 177.1
[M+CH3COO]- 319.09355 192.7
[M+Na-2H]- 281.05437 158.0
[M]+ 260.07915 159.0
[M]- 260.08025 159.0
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

patents stripe