CID 6440866

N-[2-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl]aniline;iodide

Structural Information

Molecular Formula
C13H15N2O
SMILES
CC1=COC(=[N+]1C)/C=C/NC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12/h3-10H,1-2H3/p+1
InChIKey
LEBCKQFZGWBEOH-UHFFFAOYSA-O
Compound name
N-[(E)-2-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl]aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

31
Patents

215.11844 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.12572 149.3
[M+Na]+ 238.10766 157.6
[M-H]- 214.11116 156.0
[M+NH4]+ 233.15226 166.8
[M+K]+ 254.08160 149.3
[M+H-H2O]+ 198.11570 144.6
[M+HCOO]- 260.11664 173.7
[M+CH3COO]- 274.13229 182.4
[M+Na-2H]- 236.09311 157.5
[M]+ 215.11789 149.4
[M]- 215.11899 149.4
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