CID 335530

72499-50-4

Structural Information

Molecular Formula
C7H9N3O2
SMILES
CC1=C2C(=NN1)CCOC(=O)N2
InChI
InChI=1S/C7H9N3O2/c1-4-6-5(10-9-4)2-3-12-7(11)8-6/h2-3H2,1H3,(H,8,11)(H,9,10)
InChIKey
KMBUBFZYSQSCDL-UHFFFAOYSA-N
Compound name
3-methyl-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

167.06947 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 131.4
[M+Na]+ 190.05869 138.9
[M-H]- 166.06219 131.5
[M+NH4]+ 185.10329 147.0
[M+K]+ 206.03263 140.1
[M+H-H2O]+ 150.06673 123.4
[M+HCOO]- 212.06767 146.6
[M+CH3COO]- 226.08332 142.9
[M+Na-2H]- 188.04414 136.9
[M]+ 167.06892 125.6
[M]- 167.07002 125.6
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.