CID 77651

4031-81-6

Structural Information

Molecular Formula
C8H7ClN2O3
SMILES
CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H7ClN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)
InChIKey
BUZMXMGVGWIAJH-UHFFFAOYSA-N
Compound name
N-(2-chloro-5-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

214.01453 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02181 141.0
[M+Na]+ 237.00375 149.1
[M-H]- 213.00725 145.0
[M+NH4]+ 232.04835 159.5
[M+K]+ 252.97769 142.2
[M+H-H2O]+ 197.01179 140.9
[M+HCOO]- 259.01273 162.9
[M+CH3COO]- 273.02838 181.5
[M+Na-2H]- 234.98920 147.7
[M]+ 214.01398 141.5
[M]- 214.01508 141.5
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