CID 53415538

1-(3-bromophenyl)-4,5,6,7-tetrahydro-1h-indazol-4-one

Structural Information

Molecular Formula
C13H11BrN2O
SMILES
C1CC2=C(C=NN2C3=CC(=CC=C3)Br)C(=O)C1
InChI
InChI=1S/C13H11BrN2O/c14-9-3-1-4-10(7-9)16-12-5-2-6-13(17)11(12)8-15-16/h1,3-4,7-8H,2,5-6H2
InChIKey
MTYIQOHIHLQCHE-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-6,7-dihydro-5H-indazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0055 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.012776 158.2
[M+Na]+ 312.994718 170.4
[M-H]- 288.998224 165.9
[M+NH4]+ 308.039323 177.8
[M+K]+ 328.968658 158.6
[M+H-H2O]+ 273.002760 157.1
[M+HCOO]- 335.003701 176.3
[M+CH3COO]- 349.019351 172.3
[M+Na-2H]- 310.980166 163.7
[M]+ 290.00495142 175.4
[M]- 290.00604858 175.4
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.