CID 54267465

21357-23-3

Structural Information

Molecular Formula
C8H10N2O
SMILES
C1CC2=C(C=CN2)C(=O)NC1
InChI
InChI=1S/C8H10N2O/c11-8-6-3-5-9-7(6)2-1-4-10-8/h3,5,9H,1-2,4H2,(H,10,11)
InChIKey
RHTHRCHIHDNCNA-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

150.07932 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.08660 128.7
[M+Na]+ 173.06854 137.2
[M+NH4]+ 168.11314 135.8
[M+K]+ 189.04248 135.3
[M-H]- 149.07204 128.2
[M+Na-2H]- 171.05399 132.6
[M]+ 150.07877 129.4
[M]- 150.07987 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe