CID 50987854

2-(3,5-diethyl-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCC1=C(C(=NN1)CC)CC(=O)O
InChI
InChI=1S/C9H14N2O2/c1-3-7-6(5-9(12)13)8(4-2)11-10-7/h3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
LVANOEHYTRYLNT-UHFFFAOYSA-N
Compound name
2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

182.10553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 140.9
[M+Na]+ 205.094748 149.2
[M-H]- 181.098254 139.5
[M+NH4]+ 200.139353 159.0
[M+K]+ 221.068688 146.4
[M+H-H2O]+ 165.102790 134.5
[M+HCOO]- 227.103731 160.2
[M+CH3COO]- 241.119381 177.9
[M+Na-2H]- 203.080196 143.0
[M]+ 182.10498142 141.0
[M]- 182.10607858 141.0
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