CID 75480745

Methyl 2-[(dimethylamino)methylidene]-3-oxohexanoate

Structural Information

Molecular Formula
C10H17NO3
SMILES
CCCC(=O)/C(=C/N(C)C)/C(=O)OC
InChI
InChI=1S/C10H17NO3/c1-5-6-9(12)8(7-11(2)3)10(13)14-4/h7H,5-6H2,1-4H3/b8-7-
InChIKey
WKKHRVZSLMGLHH-FPLPWBNLSA-N
Compound name
methyl (2Z)-2-(dimethylaminomethylidene)-3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

199.12085 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.12813 146.4
[M+Na]+ 222.11007 151.7
[M-H]- 198.11357 147.8
[M+NH4]+ 217.15467 165.9
[M+K]+ 238.08401 152.8
[M+H-H2O]+ 182.11811 140.8
[M+HCOO]- 244.11905 168.8
[M+CH3COO]- 258.13470 192.1
[M+Na-2H]- 220.09552 147.2
[M]+ 199.12030 149.9
[M]- 199.12140 149.9
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

patents stripe