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]+ 257.149576 164.0
[M+Na]+ 279.131518 165.8
[M-H]- 255.135024 159.8
[M+NH4]+ 274.176123 177.6
[M+K]+ 295.105458 165.1
[M+H-H2O]+ 239.139560 158.2
[M+HCOO]- 301.140501 178.4
[M+CH3COO]- 315.156151 199.3
[M+Na-2H]- 277.116966 156.4
[M]+ 256.14175142 158.3
[M]- 256.14284858 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.