CID 80474319

(3-bromothiophen-2-yl)(cyclohexyl)methanone

Structural Information

Molecular Formula
C11H13BrOS
SMILES
C1CCC(CC1)C(=O)C2=C(C=CS2)Br
InChI
InChI=1S/C11H13BrOS/c12-9-6-7-14-11(9)10(13)8-4-2-1-3-5-8/h6-8H,1-5H2
InChIKey
BWHNOFDSLKFSQK-UHFFFAOYSA-N
Compound name
(3-bromothiophen-2-yl)-cyclohexylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.98706 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.994336 150.7
[M+Na]+ 294.976278 160.7
[M-H]- 270.979784 159.7
[M+NH4]+ 290.020883 173.0
[M+K]+ 310.950218 149.5
[M+H-H2O]+ 254.984320 151.5
[M+HCOO]- 316.985261 165.1
[M+CH3COO]- 331.000911 190.9
[M+Na-2H]- 292.961726 151.8
[M]+ 271.98651142 167.2
[M]- 271.98760858 167.2
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.