CID 161028

3-methyl-2-(3-(3-methyl-3h-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide

Structural Information

Molecular Formula
C19H17N2O2
SMILES
CN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)C
InChI
InChI=1S/C19H17N2O2/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h3-13H,1-2H3/q+1
InChIKey
XLKQLIAYDLMVLG-UHFFFAOYSA-N
Compound name
3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

128
Patents

305.129 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13628 174.6
[M+Na]+ 328.11822 185.8
[M-H]- 304.12172 183.1
[M+NH4]+ 323.16282 190.0
[M+K]+ 344.09216 176.0
[M+H-H2O]+ 288.12626 169.8
[M+HCOO]- 350.12720 194.2
[M+CH3COO]- 364.14285 197.3
[M+Na-2H]- 326.10367 180.1
[M]+ 305.12845 178.2
[M]- 305.12955 178.2
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