CID 5971362

Trans-4-nitrocinnamoyl chloride

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1=CC(=CC=C1/C=C/C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H/b6-3+
InChIKey
RUPXNPWALFDXJD-ZZXKWVIFSA-N
Compound name
(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

244
Patents

211.00362 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 139.7
[M+Na]+ 233.99284 153.7
[M+NH4]+ 229.03744 147.7
[M+K]+ 249.96678 149.6
[M-H]- 209.99634 142.4
[M+Na-2H]- 231.97829 146.1
[M]+ 211.00307 142.5
[M]- 211.00417 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe