CID 12056845

23429-74-5

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
C1=CC(=CC=C1N2C=CC(=O)N2)Br
InChI
InChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
InChIKey
AIQKPBULDITRRA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

237.97418 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.98146 146.2
[M+Na]+ 260.96340 150.5
[M+NH4]+ 256.00800 150.6
[M+K]+ 276.93734 151.5
[M-H]- 236.96690 146.9
[M+Na-2H]- 258.94885 150.7
[M]+ 237.97363 145.7
[M]- 237.97473 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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