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]+ 291.01278 158.2
[M+Na]+ 312.99472 170.4
[M-H]- 288.99822 165.9
[M+NH4]+ 308.03932 177.8
[M+K]+ 328.96866 158.6
[M+H-H2O]+ 273.00276 157.1
[M+HCOO]- 335.00370 176.3
[M+CH3COO]- 349.01935 172.3
[M+Na-2H]- 310.98017 163.7
[M]+ 290.00495 175.4
[M]- 290.00605 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.