CID 177798264

3-(3-bromophenyl)-4-ethynyl-1h-pyrazole

Structural Information

Molecular Formula
C11H7BrN2
SMILES
C#CC1=C(NN=C1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C11H7BrN2/c1-2-8-7-13-14-11(8)9-4-3-5-10(12)6-9/h1,3-7H,(H,13,14)
InChIKey
REKZFHFOPPDCHD-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)-4-ethynyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.97926 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.986536 144.8
[M+Na]+ 268.968478 159.5
[M-H]- 244.971984 147.0
[M+NH4]+ 264.013083 162.0
[M+K]+ 284.942418 145.4
[M+H-H2O]+ 228.976520 137.3
[M+HCOO]- 290.977461 161.2
[M+CH3COO]- 304.993111 157.3
[M+Na-2H]- 266.953926 149.8
[M]+ 245.97871142 154.6
[M]- 245.97980858 154.6
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.