CID 5374974

2-(4-bromobenzylidene)cyclohexanone

Structural Information

Molecular Formula
C13H13BrO
SMILES
C1CCC(=O)/C(=C/C2=CC=C(C=C2)Br)/C1
InChI
InChI=1S/C13H13BrO/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h5-9H,1-4H2/b11-9+
InChIKey
YUBREKBGODHJOS-PKNBQFBNSA-N
Compound name
(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

264.01498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02226 152.3
[M+Na]+ 287.00420 161.8
[M-H]- 263.00770 160.9
[M+NH4]+ 282.04880 172.5
[M+K]+ 302.97814 149.9
[M+H-H2O]+ 247.01224 152.1
[M+HCOO]- 309.01318 171.0
[M+CH3COO]- 323.02883 191.9
[M+Na-2H]- 284.98965 157.4
[M]+ 264.01443 166.4
[M]- 264.01553 166.4
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