CID 14911817

3-benzyloxy-4-methoxy-2-nitro-benzoyl chloride

Structural Information

Molecular Formula
C15H12ClNO5
SMILES
COC1=C(C(=C(C=C1)C(=O)Cl)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C15H12ClNO5/c1-21-12-8-7-11(15(16)18)13(17(19)20)14(12)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
DKPVELYJFHFDCF-UHFFFAOYSA-N
Compound name
4-methoxy-2-nitro-3-phenylmethoxybenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0404 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04768 169.6
[M+Na]+ 344.02962 176.9
[M-H]- 320.03312 176.4
[M+NH4]+ 339.07422 183.6
[M+K]+ 360.00356 169.4
[M+H-H2O]+ 304.03766 167.1
[M+HCOO]- 366.03860 189.8
[M+CH3COO]- 380.05425 199.6
[M+Na-2H]- 342.01507 174.4
[M]+ 321.03985 174.2
[M]- 321.04095 174.2
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