CID 71757393

5-methyl-1-[2-(oxan-2-yloxy)ethyl]-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC1=C(C=NN1CCOC2CCCCO2)C(=O)O
InChI
InChI=1S/C12H18N2O4/c1-9-10(12(15)16)8-13-14(9)5-7-18-11-4-2-3-6-17-11/h8,11H,2-7H2,1H3,(H,15,16)
InChIKey
AAXWPWINDWOHQI-UHFFFAOYSA-N
Compound name
5-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 157.3
[M+Na]+ 277.115878 162.7
[M-H]- 253.119384 160.0
[M+NH4]+ 272.160483 170.9
[M+K]+ 293.089818 162.0
[M+H-H2O]+ 237.123920 149.1
[M+HCOO]- 299.124861 173.7
[M+CH3COO]- 313.140511 190.5
[M+Na-2H]- 275.101326 158.6
[M]+ 254.12611142 157.0
[M]- 254.12720858 157.0
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

No patent data available for this compound.