CID 92938

2638-94-0

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CC(CCC(=O)O)(C#N)N=NC(C)(CCC(=O)O)C#N
InChI
InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
VFXXTYGQYWRHJP-UHFFFAOYSA-N
Compound name
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

39606
Patents

280.11716 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.124436 176.1
[M+Na]+ 303.106378 181.5
[M-H]- 279.109884 177.5
[M+NH4]+ 298.150983 185.6
[M+K]+ 319.080318 182.8
[M+H-H2O]+ 263.114420 160.9
[M+HCOO]- 325.115361 186.3
[M+CH3COO]- 339.131011 229.3
[M+Na-2H]- 301.091826 176.5
[M]+ 280.11661142 169.3
[M]- 280.11770858 169.3
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