CID 2063440

(2e)-3-(trimethyl-1h-pyrazol-4-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=C(C(=NN1C)C)/C=C/C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKey
CPODDZWDVLFYKN-SNAWJCMRSA-N
Compound name
(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

180.08987 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.3
[M+Na]+ 203.079088 148.3
[M-H]- 179.082594 138.7
[M+NH4]+ 198.123693 157.5
[M+K]+ 219.053028 145.8
[M+H-H2O]+ 163.087130 132.2
[M+HCOO]- 225.088071 159.3
[M+CH3COO]- 239.103721 180.1
[M+Na-2H]- 201.064536 140.3
[M]+ 180.08932142 139.9
[M]- 180.09041858 139.9
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