CID 5411006

Einecs 264-523-8

Structural Information

Molecular Formula
C17H17N2O
SMILES
CC[N+]1=C(OC2=CC=CC=C21)/C=C/NC3=CC=CC=C3
InChI
InChI=1S/C17H16N2O/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14/h3-13H,2H2,1H3/p+1
InChIKey
OVGXYOVQSWFWGU-UHFFFAOYSA-O
Compound name
N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

265.1341 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.14138 162.9
[M+Na]+ 288.12332 171.7
[M-H]- 264.12682 170.5
[M+NH4]+ 283.16792 179.1
[M+K]+ 304.09726 161.6
[M+H-H2O]+ 248.13136 157.3
[M+HCOO]- 310.13230 187.1
[M+CH3COO]- 324.14795 191.9
[M+Na-2H]- 286.10877 172.5
[M]+ 265.13355 164.6
[M]- 265.13465 164.6
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