CID 12643796

1-(4-chloro-2-nitrophenyl)ethanone

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
CC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
InChIKey
PUUYGMZERWRIDS-UHFFFAOYSA-N
Compound name
1-(4-chloro-2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

199.00362 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01090 135.5
[M+Na]+ 221.99284 150.1
[M+NH4]+ 217.03744 144.0
[M+K]+ 237.96678 146.5
[M-H]- 197.99634 138.6
[M+Na-2H]- 219.97829 142.1
[M]+ 199.00307 138.6
[M]- 199.00417 138.6
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