CID 14459632

Ethyl 2,2-dimethylpent-4-ynoate

Structural Information

Molecular Formula
C9H14O2
SMILES
CCOC(=O)C(C)(C)CC#C
InChI
InChI=1S/C9H14O2/c1-5-7-9(3,4)8(10)11-6-2/h1H,6-7H2,2-4H3
InChIKey
JVIMTZKDPIEVNB-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

154.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 134.5
[M+Na]+ 177.08860 143.6
[M-H]- 153.09210 134.5
[M+NH4]+ 172.13320 153.7
[M+K]+ 193.06254 142.6
[M+H-H2O]+ 137.09664 124.5
[M+HCOO]- 199.09758 150.4
[M+CH3COO]- 213.11323 186.6
[M+Na-2H]- 175.07405 139.0
[M]+ 154.09883 131.9
[M]- 154.09993 131.9
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