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
Annotation Hits

0
References

0
Patents

215.03493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.042206 142.7
[M+Na]+ 238.024148 152.1
[M-H]- 214.027654 146.8
[M+NH4]+ 233.068753 162.0
[M+K]+ 253.998088 145.3
[M+H-H2O]+ 198.032190 142.9
[M+HCOO]- 260.033131 164.0
[M+CH3COO]- 274.048781 182.0
[M+Na-2H]- 236.009596 149.0
[M]+ 215.03438142 146.1
[M]- 215.03547858 146.1
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

No patent data available for this compound.