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 157.3
[M+Na]+ 277.11588 162.7
[M-H]- 253.11938 160.0
[M+NH4]+ 272.16048 170.9
[M+K]+ 293.08982 162.0
[M+H-H2O]+ 237.12392 149.1
[M+HCOO]- 299.12486 173.7
[M+CH3COO]- 313.14051 190.5
[M+Na-2H]- 275.10133 158.6
[M]+ 254.12611 157.0
[M]- 254.12721 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.