CID 1575608

12-tridecynoic acid

Structural Information

Molecular Formula
C13H22O2
SMILES
C#CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1H,3-12H2,(H,14,15)
InChIKey
HWIFJCZFXIICIS-UHFFFAOYSA-N
Compound name
tridec-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

210.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 149.0
[M+Na]+ 233.15121 155.8
[M-H]- 209.15471 146.6
[M+NH4]+ 228.19581 165.3
[M+K]+ 249.12515 152.5
[M+H-H2O]+ 193.15925 137.8
[M+HCOO]- 255.16019 163.7
[M+CH3COO]- 269.17584 195.3
[M+Na-2H]- 231.13666 150.6
[M]+ 210.16144 146.5
[M]- 210.16254 146.5
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