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
1
Annotation Hits

0
References

3
Patents

169.0375 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04478 133.7
[M+Na]+ 192.02672 142.3
[M-H]- 168.03022 133.3
[M+NH4]+ 187.07132 151.4
[M+K]+ 208.00066 141.8
[M+H-H2O]+ 152.03476 122.4
[M+HCOO]- 214.03570 152.1
[M+CH3COO]- 228.05135 187.4
[M+Na-2H]- 190.01217 137.3
[M]+ 169.03695 130.5
[M]- 169.03805 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