CID 83679452

1h,4h,5h,6h,7h,8h-pyrazolo[4,3-c]azepin-4-one

Structural Information

Molecular Formula
C7H9N3O
SMILES
C1CC2=C(C=NN2)C(=O)NC1
InChI
InChI=1S/C7H9N3O/c11-7-5-4-9-10-6(5)2-1-3-8-7/h4H,1-3H2,(H,8,11)(H,9,10)
InChIKey
LQCIUVMGMAXANC-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

151.07455 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.081826 128.9
[M+Na]+ 174.063768 135.6
[M-H]- 150.067274 128.1
[M+NH4]+ 169.108373 146.2
[M+K]+ 190.037708 135.5
[M+H-H2O]+ 134.071810 120.9
[M+HCOO]- 196.072751 144.9
[M+CH3COO]- 210.088401 140.2
[M+Na-2H]- 172.049216 134.5
[M]+ 151.07400142 121.0
[M]- 151.07509858 121.0
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

patents stripe