CID 111047

5217-54-9

Structural Information

Molecular Formula
C21H21N2O2
SMILES
CC[N+]1=C(OC2=CC=CC=C21)C=CC=CN(C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C21H21N2O2/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKey
WPVVSGVVWSYQOO-UHFFFAOYSA-N
Compound name
N-[4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

333.1603 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16758 185.1
[M+Na]+ 356.14952 192.4
[M-H]- 332.15302 193.7
[M+NH4]+ 351.19412 198.9
[M+K]+ 372.12346 182.7
[M+H-H2O]+ 316.15756 178.6
[M+HCOO]- 378.15850 207.9
[M+CH3COO]- 392.17415 206.8
[M+Na-2H]- 354.13497 190.5
[M]+ 333.15975 188.4
[M]- 333.16085 188.4
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