CID 13876075

4-(chloromethyl)-1,2-dinitrobenzene

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
C1=CC(=C(C=C1CCl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O4/c8-4-5-1-2-6(9(11)12)7(3-5)10(13)14/h1-3H,4H2
InChIKey
VQQWPESNVPHXEM-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1,2-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

215.99379 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.001066 143.9
[M+Na]+ 238.983008 151.2
[M-H]- 214.986514 147.4
[M+NH4]+ 234.027613 161.0
[M+K]+ 254.956948 140.8
[M+H-H2O]+ 198.991050 148.2
[M+HCOO]- 260.991991 165.8
[M+CH3COO]- 275.007641 175.6
[M+Na-2H]- 236.968456 152.1
[M]+ 215.99324142 143.2
[M]- 215.99433858 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

No literature data available for this compound.

Patent stripe

patents stripe