CID 113005

159505-46-1

Structural Information

Molecular Formula
C15H14NO
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C15H14NO/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3/q+1
InChIKey
MUONPSGCTQKTRZ-UHFFFAOYSA-N
Compound name
2,3-dimethyl-5-phenyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

224.10754 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.114816 150.5
[M+Na]+ 247.096758 161.9
[M-H]- 223.100264 159.0
[M+NH4]+ 242.141363 169.2
[M+K]+ 263.070698 152.9
[M+H-H2O]+ 207.104800 146.0
[M+HCOO]- 269.105741 174.2
[M+CH3COO]- 283.121391 183.9
[M+Na-2H]- 245.082206 160.0
[M]+ 224.10699142 153.5
[M]- 224.10808858 153.5
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