CID 15566789

Methyl 2-(cyclohexylamino)-5-nitrobenzoate

Structural Information

Molecular Formula
C14H18N2O4
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2
InChI
InChI=1S/C14H18N2O4/c1-20-14(17)12-9-11(16(18)19)7-8-13(12)15-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3
InChIKey
NHNFUZCKCYJLCS-UHFFFAOYSA-N
Compound name
methyl 2-(cyclohexylamino)-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.12665 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 161.8
[M+Na]+ 301.115868 164.5
[M-H]- 277.119374 167.5
[M+NH4]+ 296.160473 176.0
[M+K]+ 317.089808 158.6
[M+H-H2O]+ 261.123910 158.4
[M+HCOO]- 323.124851 183.5
[M+CH3COO]- 337.140501 194.9
[M+Na-2H]- 299.101316 165.9
[M]+ 278.12610142 156.9
[M]- 278.12719858 156.9
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.