CID 96644

Chloromethyl m-nitrobenzyl ether

Structural Information

Molecular Formula
C8H8ClNO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])COCCl
InChI
InChI=1S/C8H8ClNO3/c9-6-13-5-7-2-1-3-8(4-7)10(11)12/h1-4H,5-6H2
InChIKey
YNEGTYXPKSYRQH-UHFFFAOYSA-N
Compound name
1-(chloromethoxymethyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

201.01927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.02655 139.2
[M+Na]+ 224.00849 147.2
[M-H]- 200.01199 142.7
[M+NH4]+ 219.05309 158.4
[M+K]+ 239.98243 140.5
[M+H-H2O]+ 184.01653 139.0
[M+HCOO]- 246.01747 160.9
[M+CH3COO]- 260.03312 176.7
[M+Na-2H]- 221.99394 147.3
[M]+ 201.01872 141.5
[M]- 201.01982 141.5
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