CID 151503

4,8,12-trimethyltridecanoic acid

Structural Information

Molecular Formula
C16H32O2
SMILES
CC(C)CCCC(C)CCCC(C)CCC(=O)O
InChI
InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)
InChIKey
FUYCAQNCWDAOLQ-UHFFFAOYSA-N
Compound name
4,8,12-trimethyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

287
Patents

256.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.247506 171.3
[M+Na]+ 279.229448 173.5
[M-H]- 255.232954 168.7
[M+NH4]+ 274.274053 187.6
[M+K]+ 295.203388 171.9
[M+H-H2O]+ 239.237490 165.6
[M+HCOO]- 301.238431 187.0
[M+CH3COO]- 315.254081 201.0
[M+Na-2H]- 277.214896 167.5
[M]+ 256.23968142 174.1
[M]- 256.24077858 174.1
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