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

5
Patents

171.05316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.060436 139.0
[M+Na]+ 194.042378 147.3
[M-H]- 170.045884 138.7
[M+NH4]+ 189.086983 156.5
[M+K]+ 210.016318 143.3
[M+H-H2O]+ 154.050420 132.4
[M+HCOO]- 216.051361 156.9
[M+CH3COO]- 230.067011 181.9
[M+Na-2H]- 192.027826 142.8
[M]+ 171.05261142 134.1
[M]- 171.05370858 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