CID 112851

62509-87-9

Structural Information

Molecular Formula
C12H16NO
SMILES
CC[N+]1=C(OC2=C1C=C(C(=C2)C)C)C
InChI
InChI=1S/C12H16NO/c1-5-13-10(4)14-12-7-9(3)8(2)6-11(12)13/h6-7H,5H2,1-4H3/q+1
InChIKey
YUTCHLSJZLVUMA-UHFFFAOYSA-N
Compound name
3-ethyl-2,5,6-trimethyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

190.12318 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.13046 140.5
[M+Na]+ 213.11240 152.9
[M-H]- 189.11590 146.2
[M+NH4]+ 208.15700 161.6
[M+K]+ 229.08634 145.4
[M+H-H2O]+ 173.12044 137.8
[M+HCOO]- 235.12138 164.0
[M+CH3COO]- 249.13703 180.2
[M+Na-2H]- 211.09785 149.2
[M]+ 190.12263 145.4
[M]- 190.12373 145.4
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