CID 736514

1,3,5-trimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2
SMILES
CC1=C(C(=NN1C)C)C(=O)O
InChI
InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
InChIKey
NOIOGQJFLIPRBI-UHFFFAOYSA-N
Compound name
1,3,5-trimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

219
Patents

154.07423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.081506 130.0
[M+Na]+ 177.063448 140.6
[M-H]- 153.066954 130.8
[M+NH4]+ 172.108053 150.3
[M+K]+ 193.037388 139.2
[M+H-H2O]+ 137.071490 124.2
[M+HCOO]- 199.072431 151.5
[M+CH3COO]- 213.088081 175.6
[M+Na-2H]- 175.048896 133.1
[M]+ 154.07368142 131.8
[M]- 154.07477858 131.8
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