CID 554128

Methyl 10-undecynoate

Structural Information

Molecular Formula
C12H20O2
SMILES
COC(=O)CCCCCCCCC#C
InChI
InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-11H2,2H3
InChIKey
TXFNJLOAXFOJGK-UHFFFAOYSA-N
Compound name
methyl undec-10-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

196.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 143.7
[M+Na]+ 219.135548 151.3
[M-H]- 195.139054 142.8
[M+NH4]+ 214.180153 161.3
[M+K]+ 235.109488 149.1
[M+H-H2O]+ 179.143590 132.5
[M+HCOO]- 241.144531 160.1
[M+CH3COO]- 255.160181 194.4
[M+Na-2H]- 217.120996 146.4
[M]+ 196.14578142 142.6
[M]- 196.14687858 142.6
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