CID 84657820

4h,5h,6h,7h,8h-[1,2,3]triazolo[1,5-a]azepine-3-carboxylic acid

Structural Information

Molecular Formula
C8H11N3O2
SMILES
C1CCC2=C(N=NN2CC1)C(=O)O
InChI
InChI=1S/C8H11N3O2/c12-8(13)7-6-4-2-1-3-5-11(6)10-9-7/h1-5H2,(H,12,13)
InChIKey
PJRJIOJVWBHXMM-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.08513 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.09241 134.6
[M+Na]+ 204.07435 140.9
[M-H]- 180.07785 135.1
[M+NH4]+ 199.11895 151.3
[M+K]+ 220.04829 142.5
[M+H-H2O]+ 164.08239 126.3
[M+HCOO]- 226.08333 151.0
[M+CH3COO]- 240.09898 146.0
[M+Na-2H]- 202.05980 139.3
[M]+ 181.08458 129.5
[M]- 181.08568 129.5
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.