CID 62268225

3-methyl-2-(4h-1,2,4-triazol-4-yl)butanoic acid

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CC(C)C(C(=O)O)N1C=NN=C1
InChI
InChI=1S/C7H11N3O2/c1-5(2)6(7(11)12)10-3-8-9-4-10/h3-6H,1-2H3,(H,11,12)
InChIKey
LIBDYKLLDZPIMB-UHFFFAOYSA-N
Compound name
3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.08513 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 136.1
[M+Na]+ 192.07435 143.3
[M-H]- 168.07785 134.5
[M+NH4]+ 187.11895 153.2
[M+K]+ 208.04829 142.8
[M+H-H2O]+ 152.08239 128.5
[M+HCOO]- 214.08333 154.3
[M+CH3COO]- 228.09898 176.8
[M+Na-2H]- 190.05980 138.8
[M]+ 169.08458 135.9
[M]- 169.08568 135.9
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.