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

2
Patents

215.99379 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe