CID 138007930

2241128-90-3

Structural Information

Molecular Formula
C8H11N3O3
SMILES
CN1C(=NN(C1=O)CC(=O)O)C2CC2
InChI
InChI=1S/C8H11N3O3/c1-10-7(5-2-3-5)9-11(8(10)14)4-6(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKey
NPDUWKVNLWKEBE-UHFFFAOYSA-N
Compound name
2-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 148.6
[M+Na]+ 220.06927 160.6
[M-H]- 196.07277 151.7
[M+NH4]+ 215.11387 160.6
[M+K]+ 236.04321 155.9
[M+H-H2O]+ 180.07731 141.0
[M+HCOO]- 242.07825 168.9
[M+CH3COO]- 256.09390 184.7
[M+Na-2H]- 218.05472 150.5
[M]+ 197.07950 152.8
[M]- 197.08060 152.8
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.