CID 2825435

2-chloro-n-cyclohexyl-n-methyl-4-nitroaniline

Structural Information

Molecular Formula
C13H17ClN2O2
SMILES
CN(C1CCCCC1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H17ClN2O2/c1-15(10-5-3-2-4-6-10)13-8-7-11(16(17)18)9-12(13)14/h7-10H,2-6H2,1H3
InChIKey
ZJKOSGOSCWKMMZ-UHFFFAOYSA-N
Compound name
2-chloro-N-cyclohexyl-N-methyl-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

268.09787 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.105146 160.7
[M+Na]+ 291.087088 164.7
[M-H]- 267.090594 167.4
[M+NH4]+ 286.131693 177.0
[M+K]+ 307.061028 157.7
[M+H-H2O]+ 251.095130 158.5
[M+HCOO]- 313.096071 179.0
[M+CH3COO]- 327.111721 195.8
[M+Na-2H]- 289.072536 164.6
[M]+ 268.09732142 157.6
[M]- 268.09841858 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe