CID 6455443

Einecs 266-628-4

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CC(CC/C(=C(/C)\N)/C(=O)O)/C(=C(/C)\N)/C(=O)O
InChI
InChI=1S/C12H20N2O4/c1-6(10(8(3)14)12(17)18)4-5-9(7(2)13)11(15)16/h6H,4-5,13-14H2,1-3H3,(H,15,16)(H,17,18)/b9-7+,10-8+
InChIKey
KLKPMMJXNVVHRS-FIFLTTCUSA-N
Compound name
(2E,6E)-2,6-bis(1-aminoethylidene)-3-methylheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1423 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14958 164.0
[M+Na]+ 279.13152 165.8
[M-H]- 255.13502 159.8
[M+NH4]+ 274.17612 177.6
[M+K]+ 295.10546 165.1
[M+H-H2O]+ 239.13956 158.2
[M+HCOO]- 301.14050 178.4
[M+CH3COO]- 315.15615 199.3
[M+Na-2H]- 277.11697 156.4
[M]+ 256.14175 158.3
[M]- 256.14285 158.3
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

No patent data available for this compound.