CID 114279

Benzoxazolium, 2-methyl-3-(phenylmethyl)-, bromide

Structural Information

Molecular Formula
C15H14NO
SMILES
CC1=[N+](C2=CC=CC=C2O1)CC3=CC=CC=C3
InChI
InChI=1S/C15H14NO/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12/h2-10H,11H2,1H3/q+1
InChIKey
SZVLKGFHRKVKAG-UHFFFAOYSA-N
Compound name
3-benzyl-2-methyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

224.10754 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11482 150.7
[M+Na]+ 247.09676 161.1
[M-H]- 223.10026 158.7
[M+NH4]+ 242.14136 169.1
[M+K]+ 263.07070 152.1
[M+H-H2O]+ 207.10480 145.9
[M+HCOO]- 269.10574 174.4
[M+CH3COO]- 283.12139 182.9
[M+Na-2H]- 245.08221 160.8
[M]+ 224.10699 153.2
[M]- 224.10809 153.2
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