CID 22251820

Schembl5879045

Structural Information

Molecular Formula
C16H32O2
SMILES
CC(C)CCCCCCCCCCC(C)C(=O)O
InChI
InChI=1S/C16H32O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)
InChIKey
UJWBGLSRPBFGDV-UHFFFAOYSA-N
Compound name
2,13-dimethyltetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

256.24023 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.247506 171.3
[M+Na]+ 279.229448 173.6
[M-H]- 255.232954 168.6
[M+NH4]+ 274.274053 187.6
[M+K]+ 295.203388 171.6
[M+H-H2O]+ 239.237490 165.4
[M+HCOO]- 301.238431 188.0
[M+CH3COO]- 315.254081 200.2
[M+Na-2H]- 277.214896 168.7
[M]+ 256.23968142 174.7
[M]- 256.24077858 174.7
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

patents stripe