CID 45050972

853347-78-1

Structural Information

Molecular Formula
C15H10ClNO3
SMILES
CC1=C(C=C(C=C1)C2=CC=C(O2)/C=C(\C#N)/C(=O)O)Cl
InChI
InChI=1S/C15H10ClNO3/c1-9-2-3-10(7-13(9)16)14-5-4-12(20-14)6-11(8-17)15(18)19/h2-7H,1H3,(H,18,19)/b11-6+
InChIKey
IUOJDAJVEVTSQK-IZZDOVSWSA-N
Compound name
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0349 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04218 168.3
[M+Na]+ 310.02412 180.0
[M-H]- 286.02762 173.6
[M+NH4]+ 305.06872 183.0
[M+K]+ 325.99806 173.7
[M+H-H2O]+ 270.03216 156.0
[M+HCOO]- 332.03310 182.1
[M+CH3COO]- 346.04875 207.0
[M+Na-2H]- 308.00957 168.3
[M]+ 287.03435 166.5
[M]- 287.03545 166.5
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

No patent data available for this compound.