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[4,3-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

151.07455 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.08183 128.9
[M+Na]+ 174.06377 135.6
[M-H]- 150.06727 128.1
[M+NH4]+ 169.10837 146.2
[M+K]+ 190.03771 135.5
[M+H-H2O]+ 134.07181 120.9
[M+HCOO]- 196.07275 144.9
[M+CH3COO]- 210.08840 140.2
[M+Na-2H]- 172.04922 134.5
[M]+ 151.07400 121.0
[M]- 151.07510 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