CID 71812247

Pxs-4728

Structural Information

Molecular Formula
C15H21FN2O2
SMILES
CC(C)(C)NC(=O)C1=CC=C(C=C1)OC/C(=C/F)/CN
InChI
InChI=1S/C15H21FN2O2/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17/h4-8H,9-10,17H2,1-3H3,(H,18,19)/b11-8+
InChIKey
OWNSXNXYELKDSO-DHZHZOJOSA-N
Compound name
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1204
Patents

280.1587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16598 167.3
[M+Na]+ 303.14792 172.0
[M-H]- 279.15142 168.6
[M+NH4]+ 298.19252 182.5
[M+K]+ 319.12186 169.2
[M+H-H2O]+ 263.15596 159.6
[M+HCOO]- 325.15690 187.5
[M+CH3COO]- 339.17255 204.9
[M+Na-2H]- 301.13337 168.8
[M]+ 280.15815 165.5
[M]- 280.15925 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

literature stripe

Patent stripe

patents stripe