CID 105725

5-chloro-4-ethoxy-2-nitrotoluene

Structural Information

Molecular Formula
C9H10ClNO3
SMILES
CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C)Cl
InChI
InChI=1S/C9H10ClNO3/c1-3-14-9-5-8(11(12)13)6(2)4-7(9)10/h4-5H,3H2,1-2H3
InChIKey
ZUWXJEWJAWOZRW-UHFFFAOYSA-N
Compound name
1-chloro-2-ethoxy-5-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
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References

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Patents

215.03493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04221 140.8
[M+Na]+ 238.02415 155.8
[M+NH4]+ 233.06875 149.5
[M+K]+ 253.99809 151.5
[M-H]- 214.02765 144.3
[M+Na-2H]- 236.00960 147.4
[M]+ 215.03438 144.2
[M]- 215.03548 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.