CID 108594

Benzoxazolium, 3-hexyl-2-methyl-, iodide

Structural Information

Molecular Formula
C14H20NO
SMILES
CCCCCC[N+]1=C(OC2=CC=CC=C21)C
InChI
InChI=1S/C14H20NO/c1-3-4-5-8-11-15-12(2)16-14-10-7-6-9-13(14)15/h6-7,9-10H,3-5,8,11H2,1-2H3/q+1
InChIKey
PNHUBTFVVOTNNY-UHFFFAOYSA-N
Compound name
3-hexyl-2-methyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

218.1545 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.16178 151.6
[M+Na]+ 241.14372 161.1
[M-H]- 217.14722 156.0
[M+NH4]+ 236.18832 170.8
[M+K]+ 257.11766 153.1
[M+H-H2O]+ 201.15176 147.8
[M+HCOO]- 263.15270 174.3
[M+CH3COO]- 277.16835 184.0
[M+Na-2H]- 239.12917 160.3
[M]+ 218.15395 156.3
[M]- 218.15505 156.3
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