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]+ 186.07608 143.3
[M+Na]+ 208.05802 151.2
[M-H]- 184.06152 142.7
[M+NH4]+ 203.10262 160.2
[M+K]+ 224.03196 146.9
[M+H-H2O]+ 168.06606 136.4
[M+HCOO]- 230.06700 160.8
[M+CH3COO]- 244.08265 184.6
[M+Na-2H]- 206.04347 146.5
[M]+ 185.06825 138.7
[M]- 185.06935 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.