CID 22450170

3-methylnonanedioic acid

Structural Information

Molecular Formula
C10H18O4
SMILES
CC(CCCCCC(=O)O)CC(=O)O
InChI
InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
InChIKey
PLOUQIGEQKCKHG-UHFFFAOYSA-N
Compound name
3-methylnonanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

202.12051 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12779 148.2
[M+Na]+ 225.10973 152.7
[M-H]- 201.11323 145.0
[M+NH4]+ 220.15433 165.6
[M+K]+ 241.08367 151.7
[M+H-H2O]+ 185.11777 143.1
[M+HCOO]- 247.11871 166.0
[M+CH3COO]- 261.13436 182.8
[M+Na-2H]- 223.09518 148.3
[M]+ 202.11996 149.6
[M]- 202.12106 149.6
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