CID 94907

2-cyanobutanedioic acid dimethyl ester

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
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 133.2
[M+Na]+ 194.04238 141.7
[M-H]- 170.04588 134.1
[M+NH4]+ 189.08698 151.5
[M+K]+ 210.01632 143.0
[M+H-H2O]+ 154.05042 121.8
[M+HCOO]- 216.05136 151.9
[M+CH3COO]- 230.06701 191.3
[M+Na-2H]- 192.02783 136.3
[M]+ 171.05261 131.9
[M]- 171.05371 131.9
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