CID 2759468

2-isocyanosuccinic acid dimethyl ester

Structural Information

Molecular Formula
C7H9NO4
SMILES
COC(=O)CC(C(=O)OC)[N+]#[C-]
InChI
InChI=1S/C7H9NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h5H,4H2,2-3H3
InChIKey
ZMXWGHUWPDLSEV-UHFFFAOYSA-N
Compound name
dimethyl 2-isocyanobutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

171.05316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.06044 139.0
[M+Na]+ 194.04238 147.3
[M-H]- 170.04588 138.7
[M+NH4]+ 189.08698 156.5
[M+K]+ 210.01632 143.3
[M+H-H2O]+ 154.05042 132.4
[M+HCOO]- 216.05136 156.9
[M+CH3COO]- 230.06701 181.9
[M+Na-2H]- 192.02783 142.8
[M]+ 171.05261 134.1
[M]- 171.05371 134.1
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

patents stripe