CID 104277760

1-bromo-4-ethynyl-2-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.97311 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.980386 129.7
[M+Na]+ 216.962328 144.8
[M-H]- 192.965834 134.0
[M+NH4]+ 212.006933 150.8
[M+K]+ 232.936268 132.5
[M+H-H2O]+ 176.970370 124.8
[M+HCOO]- 238.971311 148.7
[M+CH3COO]- 252.986961 190.6
[M+Na-2H]- 214.947776 136.9
[M]+ 193.97256142 141.5
[M]- 193.97365858 141.5
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.