CID 22634

2-amino-2,4,6-cycloheptatrien-1-one

Structural Information

Molecular Formula
C7H7NO
SMILES
C1=CC=C(C(=O)C=C1)N
InChI
InChI=1S/C7H7NO/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)
InChIKey
PIOPKWFBKZTUMS-UHFFFAOYSA-N
Compound name
2-aminocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

74
Patents

121.052765 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.06004 117.1
[M+Na]+ 144.04198 123.7
[M-H]- 120.04549 122.0
[M+NH4]+ 139.08659 137.7
[M+K]+ 160.01592 126.9
[M+H-H2O]+ 104.05002 112.8
[M+HCOO]- 166.05097 142.2
[M+CH3COO]- 180.06662 174.0
[M+Na-2H]- 142.02743 124.7
[M]+ 121.05222 112.7
[M]- 121.05331 112.7
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