CID 16227035

1078161-69-9

Structural Information

Molecular Formula
C13H14ClN3O2
SMILES
CC1=C(C(=NN1C2=CC(=CC=C2)Cl)C)C(C(=O)O)N
InChI
InChI=1S/C13H14ClN3O2/c1-7-11(12(15)13(18)19)8(2)17(16-7)10-5-3-4-9(14)6-10/h3-6,12H,15H2,1-2H3,(H,18,19)
InChIKey
YXQMGBWOVOKDLD-UHFFFAOYSA-N
Compound name
2-amino-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07745 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08473 162.2
[M+Na]+ 302.06667 171.7
[M-H]- 278.07017 165.5
[M+NH4]+ 297.11127 177.3
[M+K]+ 318.04061 166.6
[M+H-H2O]+ 262.07471 155.0
[M+HCOO]- 324.07565 177.9
[M+CH3COO]- 338.09130 199.6
[M+Na-2H]- 300.05212 161.5
[M]+ 279.07690 163.7
[M]- 279.07800 163.7
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.