CID 19840622

5-(3-chloro-4-methoxyphenyl)-2-furonitrile

Structural Information

Molecular Formula
C12H8ClNO2
SMILES
COC1=C(C=C(C=C1)C2=CC=C(O2)C#N)Cl
InChI
InChI=1S/C12H8ClNO2/c1-15-12-4-2-8(6-10(12)13)11-5-3-9(7-14)16-11/h2-6H,1H3
InChIKey
KKVVHHYRPQMIJQ-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-methoxyphenyl)furan-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

233.02435 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.031626 149.6
[M+Na]+ 256.013568 163.1
[M-H]- 232.017074 156.3
[M+NH4]+ 251.058173 167.3
[M+K]+ 271.987508 157.8
[M+H-H2O]+ 216.021610 137.5
[M+HCOO]- 278.022551 167.0
[M+CH3COO]- 292.038201 199.8
[M+Na-2H]- 253.999016 154.0
[M]+ 233.02380142 149.7
[M]- 233.02489858 149.7
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