CID 2529377

2-(chloromethyl)-1-methoxy-4-nitrobenzene

Structural Information

Molecular Formula
C8H8ClNO3
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C8H8ClNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3
InChIKey
SSYDSTKMOYVTMW-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

201.01927 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.02655 136.3
[M+Na]+ 224.00849 151.2
[M+NH4]+ 219.05309 145.2
[M+K]+ 239.98243 146.9
[M-H]- 200.01199 139.8
[M+Na-2H]- 221.99394 143.4
[M]+ 201.01872 139.7
[M]- 201.01982 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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