CID 79596

4'-chloro-3'-nitroacetophenone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

459
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 136.6
[M+Na]+ 221.99284 145.6
[M-H]- 197.99634 140.7
[M+NH4]+ 217.03744 156.1
[M+K]+ 237.96678 138.8
[M+H-H2O]+ 182.00088 137.0
[M+HCOO]- 244.00182 157.5
[M+CH3COO]- 258.01747 177.5
[M+Na-2H]- 219.97829 143.0
[M]+ 199.00307 138.0
[M]- 199.00417 138.0
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