CID 3016877

3-amino-5-methylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C7H11NO
SMILES
CC1CC(=CC(=O)C1)N
InChI
InChI=1S/C7H11NO/c1-5-2-6(8)4-7(9)3-5/h4-5H,2-3,8H2,1H3
InChIKey
OUTDGRREBULAEH-UHFFFAOYSA-N
Compound name
3-amino-5-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

125.08406 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 123.9
[M+Na]+ 148.073278 131.5
[M-H]- 124.076784 127.4
[M+NH4]+ 143.117883 146.0
[M+K]+ 164.047218 130.1
[M+H-H2O]+ 108.081320 119.0
[M+HCOO]- 170.082261 147.1
[M+CH3COO]- 184.097911 173.4
[M+Na-2H]- 146.058726 129.1
[M]+ 125.08351142 120.0
[M]- 125.08460858 120.0
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