CID 138985572

4-bromo-2-ethynyl-1-methylbenzene

Structural Information

Molecular Formula
C9H7Br
SMILES
CC1=C(C=C(C=C1)Br)C#C
InChI
InChI=1S/C9H7Br/c1-3-8-6-9(10)5-4-7(8)2/h1,4-6H,2H3
InChIKey
UOZZMPFQLCVJSV-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

193.97311 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.98039 131.5
[M+Na]+ 216.96233 137.1
[M+NH4]+ 212.00693 134.8
[M+K]+ 232.93627 133.1
[M-H]- 192.96583 126.3
[M+Na-2H]- 214.94778 134.2
[M]+ 193.97256 129.3
[M]- 193.97366 129.3
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