CID 58111253

Butyl (2e)-3-[3-(methylamino)-4-nitrophenyl]-2-propenoate

Structural Information

Molecular Formula
C14H18N2O4
SMILES
CCCCOC(=O)/C=C/C1=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/b8-6+
InChIKey
GKVRFECEBUGEQT-SOFGYWHQSA-N
Compound name
butyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

278.12665 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13393 164.4
[M+Na]+ 301.11587 169.6
[M-H]- 277.11937 167.7
[M+NH4]+ 296.16047 179.5
[M+K]+ 317.08981 163.1
[M+H-H2O]+ 261.12391 161.8
[M+HCOO]- 323.12485 189.3
[M+CH3COO]- 337.14050 196.3
[M+Na-2H]- 299.10132 168.7
[M]+ 278.12610 165.5
[M]- 278.12720 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