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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99598 145.7
[M+Na]+ 254.97792 160.2
[M+NH4]+ 250.02252 153.2
[M+K]+ 270.95186 166.5
[M-H]- 230.98142 149.5
[M+Na-2H]- 252.96337 151.0
[M]+ 231.98815 148.9
[M]- 231.98925 148.9
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.