CID 138007645

2243507-13-1

Structural Information

Molecular Formula
C8H11N3O
SMILES
C1CNC(=O)C2=C(C1N)C=CN2
InChI
InChI=1S/C8H11N3O/c9-6-2-4-11-8(12)7-5(6)1-3-10-7/h1,3,6,10H,2,4,9H2,(H,11,12)
InChIKey
ZLRSQSZCUXGZCL-UHFFFAOYSA-N
Compound name
4-amino-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.09021 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.09749 133.3
[M+Na]+ 188.07943 139.5
[M-H]- 164.08293 133.7
[M+NH4]+ 183.12403 151.1
[M+K]+ 204.05337 139.3
[M+H-H2O]+ 148.08747 126.3
[M+HCOO]- 210.08841 150.6
[M+CH3COO]- 224.10406 144.5
[M+Na-2H]- 186.06488 137.4
[M]+ 165.08966 124.0
[M]- 165.09076 124.0
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

No patent data available for this compound.