CID 335532

72499-52-6

Structural Information

Molecular Formula
C9H13N3O2
SMILES
CC1=C2C(=NN1)CC(OC(=O)N2)(C)C
InChI
InChI=1S/C9H13N3O2/c1-5-7-6(12-11-5)4-9(2,3)14-8(13)10-7/h4H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
WDDQQKDROQENFZ-UHFFFAOYSA-N
Compound name
3,7,7-trimethyl-4,8-dihydro-2H-pyrazolo[4,3-d][1,3]oxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.10805 139.5
[M+Na]+ 218.08999 148.0
[M-H]- 194.09349 140.1
[M+NH4]+ 213.13459 156.3
[M+K]+ 234.06393 148.6
[M+H-H2O]+ 178.09803 131.9
[M+HCOO]- 240.09897 154.1
[M+CH3COO]- 254.11462 151.0
[M+Na-2H]- 216.07544 144.5
[M]+ 195.10022 135.1
[M]- 195.10132 135.1
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.