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

59
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 133.2
[M+Na]+ 194.042378 141.7
[M-H]- 170.045884 134.1
[M+NH4]+ 189.086983 151.5
[M+K]+ 210.016318 143.0
[M+H-H2O]+ 154.050420 121.8
[M+HCOO]- 216.051361 151.9
[M+CH3COO]- 230.067011 191.3
[M+Na-2H]- 192.027826 136.3
[M]+ 171.05261142 131.9
[M]- 171.05370858 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