CID 919266

374913-86-7

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CC1=C(C(=NN1CC(=O)O)C)Cl
InChI
InChI=1S/C7H9ClN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
PSXIFNAQYKUAOF-UHFFFAOYSA-N
Compound name
2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

10
Patents

188.03525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.042526 136.0
[M+Na]+ 211.024468 147.1
[M-H]- 187.027974 136.4
[M+NH4]+ 206.069073 155.6
[M+K]+ 226.998408 143.8
[M+H-H2O]+ 171.032510 130.6
[M+HCOO]- 233.033451 152.7
[M+CH3COO]- 247.049101 179.5
[M+Na-2H]- 209.009916 138.6
[M]+ 188.03470142 139.3
[M]- 188.03579858 139.3
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