CID 5743869

4-chloro-6-nitro-o-cresyl acetate

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
CC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])Cl
InChI
InChI=1S/C9H8ClNO4/c1-5-3-7(10)4-8(11(13)14)9(5)15-6(2)12/h3-4H,1-2H3
InChIKey
AJFVBBYSZQVCNK-UHFFFAOYSA-N
Compound name
(4-chloro-2-methyl-6-nitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.01419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 143.6
[M+Na]+ 252.003408 153.1
[M-H]- 228.006914 148.0
[M+NH4]+ 247.048013 162.2
[M+K]+ 267.977348 146.7
[M+H-H2O]+ 212.011450 143.9
[M+HCOO]- 274.012391 164.5
[M+CH3COO]- 288.028041 183.0
[M+Na-2H]- 249.988856 149.1
[M]+ 229.01364142 147.1
[M]- 229.01473858 147.1
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

No patent data available for this compound.