CID 6447774

100098-76-8

Structural Information

Molecular Formula
C13H14BrNO
SMILES
CC1(COC(=N1)/C=C/C2=CC(=CC=C2)Br)C
InChI
InChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)7-6-10-4-3-5-11(14)8-10/h3-8H,9H2,1-2H3/b7-6+
InChIKey
YXXVKCABHKZKFH-VOTSOKGWSA-N
Compound name
2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.02588 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03316 155.0
[M+Na]+ 302.01510 167.4
[M-H]- 278.01860 164.0
[M+NH4]+ 297.05970 176.3
[M+K]+ 317.98904 156.9
[M+H-H2O]+ 262.02314 155.2
[M+HCOO]- 324.02408 175.2
[M+CH3COO]- 338.03973 193.9
[M+Na-2H]- 300.00055 161.6
[M]+ 279.02533 174.9
[M]- 279.02643 174.9
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

No patent data available for this compound.