CID 10987157

(3-bromoprop-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C9H7Br
SMILES
C1=CC=C(C=C1)C#CCBr
InChI
InChI=1S/C9H7Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey
RKNCIBMWPVZEAJ-UHFFFAOYSA-N
Compound name
3-bromoprop-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

469
Patents

193.97311 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.980386 132.0
[M+Na]+ 216.962328 145.8
[M-H]- 192.965834 135.6
[M+NH4]+ 212.006933 152.7
[M+K]+ 232.936268 133.3
[M+H-H2O]+ 176.970370 126.7
[M+HCOO]- 238.971311 151.0
[M+CH3COO]- 252.986961 187.7
[M+Na-2H]- 214.947776 140.2
[M]+ 193.97256142 143.0
[M]- 193.97365858 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe