CID 5467940

3695-86-1

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC(=O)/C(=C/C1=CC=CO1)/C#N
InChI
InChI=1S/C9H7NO3/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+
InChIKey
KRGNLCAXPGOHQH-FNORWQNLSA-N
Compound name
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

177.04259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 138.2
[M+Na]+ 200.03181 147.9
[M-H]- 176.03531 141.8
[M+NH4]+ 195.07641 156.4
[M+K]+ 216.00575 146.8
[M+H-H2O]+ 160.03985 125.7
[M+HCOO]- 222.04079 158.0
[M+CH3COO]- 236.05644 189.9
[M+Na-2H]- 198.01726 142.3
[M]+ 177.04204 135.5
[M]- 177.04314 135.5
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