CID 4227616

2-chloro-5-methoxy-1,3-dinitro-benzene

Structural Information

Molecular Formula

C₇H₅ClN₂O₅

SMILES

COC1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H5ClN2O5/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3

InChIKey

OMIBXXIIDXRBFF-UHFFFAOYSA-N

Compound name

2-chloro-5-methoxy-1,3-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.9887 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.99598	146.0
[M+Na]+	254.97792	154.0
[M-H]-	230.98142	149.9
[M+NH4]+	250.02252	162.7
[M+K]+	270.95186	144.1
[M+H-H2O]+	214.98596	150.4
[M+HCOO]-	276.98690	168.1
[M+CH3COO]-	291.00255	178.6
[M+Na-2H]-	252.96337	154.0
[M]+	231.98815	147.0
[M]-	231.98925	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe