CID 82400484

3017263-36-1

Structural Information

Molecular Formula
C9H13N3O2
SMILES
CCC1=NN=C2N1CC(CC2)C(=O)O
InChI
InChI=1S/C9H13N3O2/c1-2-7-10-11-8-4-3-6(9(13)14)5-12(7)8/h6H,2-5H2,1H3,(H,13,14)
InChIKey
PCFKACYCBXIONJ-UHFFFAOYSA-N
Compound name
3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 143.2
[M+Na]+ 218.089988 151.2
[M-H]- 194.093494 142.2
[M+NH4]+ 213.134593 160.8
[M+K]+ 234.063928 148.8
[M+H-H2O]+ 178.098030 135.7
[M+HCOO]- 240.098971 159.6
[M+CH3COO]- 254.114621 181.4
[M+Na-2H]- 216.075436 146.7
[M]+ 195.10022142 141.7
[M]- 195.10131858 141.7
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.