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
2
Annotation Hits

0
References

9
Patents

190.12318 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.130456 140.5
[M+Na]+ 213.112398 152.9
[M-H]- 189.115904 146.2
[M+NH4]+ 208.157003 161.6
[M+K]+ 229.086338 145.4
[M+H-H2O]+ 173.120440 137.8
[M+HCOO]- 235.121381 164.0
[M+CH3COO]- 249.137031 180.2
[M+Na-2H]- 211.097846 149.2
[M]+ 190.12263142 145.4
[M]- 190.12372858 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