CID 108572

Ethyl 2-cyano-3-methylhept-4-ynoate

Structural Information

Molecular Formula
C11H15NO2
SMILES
CCC#CC(C)C(C#N)C(=O)OCC
InChI
InChI=1S/C11H15NO2/c1-4-6-7-9(3)10(8-12)11(13)14-5-2/h9-10H,4-5H2,1-3H3
InChIKey
XIYQGENNNXSWPM-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-methylhept-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.117556 153.3
[M+Na]+ 216.099498 161.4
[M-H]- 192.103004 154.7
[M+NH4]+ 211.144103 166.2
[M+K]+ 232.073438 159.9
[M+H-H2O]+ 176.107540 139.3
[M+HCOO]- 238.108481 162.7
[M+CH3COO]- 252.124131 213.9
[M+Na-2H]- 214.084946 152.8
[M]+ 193.10973142 146.8
[M]- 193.11082858 146.8
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.