CID 83807933

Schembl31517290

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1=CC(=CC(=C1)Cl)N2C=C(C=N2)CC(=O)O
InChI
InChI=1S/C11H9ClN2O2/c12-9-2-1-3-10(5-9)14-7-8(6-13-14)4-11(15)16/h1-3,5-7H,4H2,(H,15,16)
InChIKey
OXENXBOJJYZRKF-UHFFFAOYSA-N
Compound name
2-[1-(3-chlorophenyl)pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

236.03525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 148.3
[M+Na]+ 259.02447 158.2
[M-H]- 235.02797 151.5
[M+NH4]+ 254.06907 165.3
[M+K]+ 274.99841 153.2
[M+H-H2O]+ 219.03251 141.0
[M+HCOO]- 281.03345 165.3
[M+CH3COO]- 295.04910 185.8
[M+Na-2H]- 257.00992 151.8
[M]+ 236.03470 150.5
[M]- 236.03580 150.5
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.