CID 335531

72499-51-5

Structural Information

Molecular Formula
C8H11N3O2
SMILES
CC1CC2=NNC(=C2NC(=O)O1)C
InChI
InChI=1S/C8H11N3O2/c1-4-3-6-7(5(2)10-11-6)9-8(12)13-4/h4H,3H2,1-2H3,(H,9,12)(H,10,11)
InChIKey
VSYRZLGAIXLZRM-UHFFFAOYSA-N
Compound name
3,7-dimethyl-2,4,7,8-tetrahydropyrazolo[4,3-d][1,3]oxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.08513 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.09241 136.1
[M+Na]+ 204.07435 144.1
[M-H]- 180.07785 136.4
[M+NH4]+ 199.11895 151.5
[M+K]+ 220.04829 145.1
[M+H-H2O]+ 164.08239 128.3
[M+HCOO]- 226.08333 151.0
[M+CH3COO]- 240.09898 147.6
[M+Na-2H]- 202.05980 140.4
[M]+ 181.08458 131.1
[M]- 181.08568 131.1
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.