CID 554087

13-tetradecynoic acid, methyl ester

Structural Information

Molecular Formula
C15H26O2
SMILES
COC(=O)CCCCCCCCCCCC#C
InChI
InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h1H,4-14H2,2H3
InChIKey
TWMAUAVEENQTOH-UHFFFAOYSA-N
Compound name
methyl tetradec-13-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.19328 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 155.5
[M+Na]+ 261.182498 162.1
[M-H]- 237.186004 154.2
[M+NH4]+ 256.227103 171.6
[M+K]+ 277.156438 159.1
[M+H-H2O]+ 221.190540 143.9
[M+HCOO]- 283.191481 171.1
[M+CH3COO]- 297.207131 202.5
[M+Na-2H]- 259.167946 156.9
[M]+ 238.19273142 155.5
[M]- 238.19382858 155.5
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.