CID 66835685

Butyl 3-(3-(methylamino)-4-nitrophenyl)prop-2-enoate

Structural Information

Molecular Formula
C14H18N2O4
SMILES
CCCCOC(=O)C=CC1=CC(=C(C=C1)[N+](=O)[O-])NC
InChI
InChI=1S/C14H18N2O4/c1-3-4-9-20-14(17)8-6-11-5-7-13(16(18)19)12(10-11)15-2/h5-8,10,15H,3-4,9H2,1-2H3
InChIKey
GKVRFECEBUGEQT-UHFFFAOYSA-N
Compound name
butyl 3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

278.12665 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 164.4
[M+Na]+ 301.115868 169.6
[M-H]- 277.119374 167.7
[M+NH4]+ 296.160473 179.5
[M+K]+ 317.089808 163.1
[M+H-H2O]+ 261.123910 161.8
[M+HCOO]- 323.124851 189.3
[M+CH3COO]- 337.140501 196.3
[M+Na-2H]- 299.101316 168.7
[M]+ 278.12610142 165.5
[M]- 278.12719858 165.5
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

patents stripe