CID 94673

3,5-dinitrobenzyl chloride

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCl
InChI
InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKey
SMJODKZAFKWUJG-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

393
Patents

215.99379 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00107 143.9
[M+Na]+ 238.98301 151.2
[M-H]- 214.98651 147.4
[M+NH4]+ 234.02761 161.0
[M+K]+ 254.95695 140.8
[M+H-H2O]+ 198.99105 148.2
[M+HCOO]- 260.99199 165.8
[M+CH3COO]- 275.00764 175.6
[M+Na-2H]- 236.96846 152.1
[M]+ 215.99324 143.2
[M]- 215.99434 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe