CID 11745660

3,7-dimethyl-2e-octene-1,8-dioic acid

Structural Information

Molecular Formula
C10H16O4
SMILES
CC(CCC/C(=C/C(=O)O)/C)C(=O)O
InChI
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
InChIKey
VNSKHKIHRLWODC-VOTSOKGWSA-N
Compound name
(E)-3,7-dimethyloct-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

200.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 146.6
[M+Na]+ 223.09408 151.3
[M-H]- 199.09758 143.7
[M+NH4]+ 218.13868 164.1
[M+K]+ 239.06802 150.2
[M+H-H2O]+ 183.10212 141.9
[M+HCOO]- 245.10306 163.7
[M+CH3COO]- 259.11871 182.2
[M+Na-2H]- 221.07953 145.6
[M]+ 200.10431 146.6
[M]- 200.10541 146.6
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

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