CID 62697606

Sodium 2-(1,3-dimethyl-1h-1,2,4-triazol-5-yl)acetate

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CC1=NN(C(=N1)CC(=O)O)C
InChI
InChI=1S/C6H9N3O2/c1-4-7-5(3-6(10)11)9(2)8-4/h3H2,1-2H3,(H,10,11)
InChIKey
GPFWPFNZXZMWJL-UHFFFAOYSA-N
Compound name
2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.06947 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.07675 130.8
[M+Na]+ 178.05869 140.8
[M-H]- 154.06219 129.9
[M+NH4]+ 173.10329 149.3
[M+K]+ 194.03263 139.6
[M+H-H2O]+ 138.06673 123.8
[M+HCOO]- 200.06767 151.3
[M+CH3COO]- 214.08332 174.3
[M+Na-2H]- 176.04414 134.9
[M]+ 155.06892 132.3
[M]- 155.07002 132.3
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.