CID 15019073

Methyl 3-(chloromethyl)-5-nitrobenzoate

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
COC(=O)C1=CC(=CC(=C1)CCl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,5H2,1H3
InChIKey
SOYXACQYGFPAPD-UHFFFAOYSA-N
Compound name
methyl 3-(chloromethyl)-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

229.01419 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 144.6
[M+Na]+ 252.003408 153.1
[M-H]- 228.006914 148.6
[M+NH4]+ 247.048013 162.9
[M+K]+ 267.977348 146.7
[M+H-H2O]+ 212.011450 144.6
[M+HCOO]- 274.012391 165.5
[M+CH3COO]- 288.028041 181.9
[M+Na-2H]- 249.988856 150.6
[M]+ 229.01364142 147.7
[M]- 229.01473858 147.7
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