CID 5940264

Bromoenol lactone

Structural Information

Molecular Formula
C16H13BrO2
SMILES
C1C/C(=C\Br)/OC(=O)C1C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+
InChIKey
BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Compound name
(6E)-6-(bromomethylidene)-3-naphthalen-1-yloxan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

206
References

472
Patents

316.0099 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01718 165.6
[M+Na]+ 338.99912 175.7
[M-H]- 315.00262 175.6
[M+NH4]+ 334.04372 183.4
[M+K]+ 354.97306 164.6
[M+H-H2O]+ 299.00716 164.8
[M+HCOO]- 361.00810 182.3
[M+CH3COO]- 375.02375 179.0
[M+Na-2H]- 336.98457 171.8
[M]+ 316.00935 181.7
[M]- 316.01045 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe