CID 6436415

Mono(2-cyanoethyl) maleate

Structural Information

Molecular Formula
C7H7NO4
SMILES
C(COC(=O)/C=C\C(=O)O)C#N
InChI
InChI=1S/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/b3-2-
InChIKey
CSRPULGNFIOKDV-IHWYPQMZSA-N
Compound name
(Z)-4-(2-cyanoethoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

169.0375 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.044776 133.7
[M+Na]+ 192.026718 142.3
[M-H]- 168.030224 133.3
[M+NH4]+ 187.071323 151.4
[M+K]+ 208.000658 141.8
[M+H-H2O]+ 152.034760 122.4
[M+HCOO]- 214.035701 152.1
[M+CH3COO]- 228.051351 187.4
[M+Na-2H]- 190.012166 137.3
[M]+ 169.03695142 130.5
[M]- 169.03804858 130.5
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