CID 2759451

1,5-dimethyl 2-isocyanopentanedioate

Structural Information

Molecular Formula
C8H11NO4
SMILES
COC(=O)CCC(C(=O)OC)[N+]#[C-]
InChI
InChI=1S/C8H11NO4/c1-9-6(8(11)13-3)4-5-7(10)12-2/h6H,4-5H2,2-3H3
InChIKey
GMIVCMAUMKZQEO-UHFFFAOYSA-N
Compound name
dimethyl 2-isocyanopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.076076 143.3
[M+Na]+ 208.058018 151.2
[M-H]- 184.061524 142.7
[M+NH4]+ 203.102623 160.2
[M+K]+ 224.031958 146.9
[M+H-H2O]+ 168.066060 136.4
[M+HCOO]- 230.067001 160.8
[M+CH3COO]- 244.082651 184.6
[M+Na-2H]- 206.043466 146.5
[M]+ 185.06825142 138.7
[M]- 185.06934858 138.7
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.