CID 20456570

20895-90-3

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
CC(=O)C1=C(C=CC=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5(11)8-6(9)3-2-4-7(8)10(12)13/h2-4H,1H3
InChIKey
DMKAVNKNXDGXHS-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

199.00362 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe