CID 138040055

2247107-93-1

Structural Information

Molecular Formula
C9H13N3O2
SMILES
COC(=O)C1CNCC2=CC=NN2C1
InChI
InChI=1S/C9H13N3O2/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7/h2-3,7,10H,4-6H2,1H3
InChIKey
LQJAOJSPYZPAOC-UHFFFAOYSA-N
Compound name
methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 139.3
[M+Na]+ 218.089988 145.2
[M-H]- 194.093494 139.7
[M+NH4]+ 213.134593 155.5
[M+K]+ 234.063928 146.6
[M+H-H2O]+ 178.098030 130.7
[M+HCOO]- 240.098971 155.4
[M+CH3COO]- 254.114621 181.6
[M+Na-2H]- 216.075436 143.4
[M]+ 195.10022142 134.4
[M]- 195.10131858 134.4
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.