CID 12377939

(z)-methyl 2-(azepan-2-ylidene)acetate

Structural Information

Molecular Formula
C9H15NO2
SMILES
COC(=O)/C=C/1\CCCCCN1
InChI
InChI=1S/C9H15NO2/c1-12-9(11)7-8-5-3-2-4-6-10-8/h7,10H,2-6H2,1H3/b8-7+
InChIKey
MDEQSBWUWZBGQO-BQYQJAHWSA-N
Compound name
methyl (2E)-2-(azepan-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.11028 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 133.2
[M+Na]+ 192.09950 135.7
[M-H]- 168.10300 134.2
[M+NH4]+ 187.14410 149.9
[M+K]+ 208.07344 138.4
[M+H-H2O]+ 152.10754 127.1
[M+HCOO]- 214.10848 149.9
[M+CH3COO]- 228.12413 176.4
[M+Na-2H]- 190.08495 136.7
[M]+ 169.10973 125.3
[M]- 169.11083 125.3
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.