CID 104277765

2-bromo-1-ethynyl-4-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 129.7
[M+Na]+ 216.96233 144.8
[M-H]- 192.96583 134.0
[M+NH4]+ 212.00693 150.8
[M+K]+ 232.93627 132.5
[M+H-H2O]+ 176.97037 124.8
[M+HCOO]- 238.97131 148.7
[M+CH3COO]- 252.98696 190.6
[M+Na-2H]- 214.94778 136.9
[M]+ 193.97256 141.5
[M]- 193.97366 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

patents stripe