CID 25490768

2-{3-oxo-2h,3h,5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetic acid

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1CCC2=NN(C(=O)N2CC1)CC(=O)O
InChI
InChI=1S/C9H13N3O3/c13-8(14)6-12-9(15)11-5-3-1-2-4-7(11)10-12/h1-6H2,(H,13,14)
InChIKey
MJUSVNLNPPZGSP-UHFFFAOYSA-N
Compound name
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10297 142.4
[M+Na]+ 234.08491 150.2
[M+NH4]+ 229.12951 147.5
[M+K]+ 250.05885 149.8
[M-H]- 210.08841 140.3
[M+Na-2H]- 232.07036 144.7
[M]+ 211.09514 142.5
[M]- 211.09624 142.5
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.