CID 6379973

Trans-3-chloro-4'-nitroacrylophenone

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1=CC(=CC=C1C(=O)/C=C/Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClNO3/c10-6-5-9(12)7-1-3-8(4-2-7)11(13)14/h1-6H/b6-5+
InChIKey
ADRDHEFLWUEGCY-AATRIKPKSA-N
Compound name
(E)-3-chloro-1-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.00362 Da
Monoisotopic Mass

2.4
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.

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