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]+ 234.03163 149.6
[M+Na]+ 256.01357 163.1
[M-H]- 232.01707 156.3
[M+NH4]+ 251.05817 167.3
[M+K]+ 271.98751 157.8
[M+H-H2O]+ 216.02161 137.5
[M+HCOO]- 278.02255 167.0
[M+CH3COO]- 292.03820 199.8
[M+Na-2H]- 253.99902 154.0
[M]+ 233.02380 149.7
[M]- 233.02490 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