CID 651055

2-(3,4,5-trimethyl-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(N(N=C1C)CC(=O)O)C
InChI
InChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)
InChIKey
JLOSUQPSMGZCON-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

168.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 134.7
[M+Na]+ 191.079088 144.8
[M-H]- 167.082594 135.2
[M+NH4]+ 186.123693 154.4
[M+K]+ 207.053028 143.2
[M+H-H2O]+ 151.087130 128.7
[M+HCOO]- 213.088071 155.8
[M+CH3COO]- 227.103721 178.6
[M+Na-2H]- 189.064536 137.3
[M]+ 168.08932142 136.8
[M]- 168.09041858 136.8
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