CID 50988979

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

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CC1=NN=C(N1C)CCCC(=O)O
InChI
InChI=1S/C8H13N3O2/c1-6-9-10-7(11(6)2)4-3-5-8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKey
RMTZZBQMYWPVQV-UHFFFAOYSA-N
Compound name
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.10077 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 139.9
[M+Na]+ 206.08999 149.1
[M-H]- 182.09349 138.6
[M+NH4]+ 201.13459 157.3
[M+K]+ 222.06393 147.3
[M+H-H2O]+ 166.09803 132.6
[M+HCOO]- 228.09897 159.7
[M+CH3COO]- 242.11462 180.3
[M+Na-2H]- 204.07544 143.0
[M]+ 183.10022 142.1
[M]- 183.10132 142.1
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.