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]+ 255.13394 158.2
[M+Na]+ 277.11588 167.6
[M+NH4]+ 272.16048 163.7
[M+K]+ 293.08982 165.7
[M-H]- 253.11938 159.5
[M+Na-2H]- 275.10133 160.9
[M]+ 254.12611 159.4
[M]- 254.12721 159.4
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.