CID 2844992

113307-80-5

Structural Information

Molecular Formula
C12H13BrN2O2
SMILES
CC1=NN(C(C1)(C)O)C(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H13BrN2O2/c1-8-7-12(2,17)15(14-8)11(16)9-4-3-5-10(13)6-9/h3-6,17H,7H2,1-2H3
InChIKey
HUDLDHITSOUPMY-UHFFFAOYSA-N
Compound name
(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.01605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02333 155.9
[M+Na]+ 319.00527 168.5
[M-H]- 295.00877 162.3
[M+NH4]+ 314.04987 175.9
[M+K]+ 334.97921 157.2
[M+H-H2O]+ 279.01331 155.8
[M+HCOO]- 341.01425 173.9
[M+CH3COO]- 355.02990 195.1
[M+Na-2H]- 316.99072 160.3
[M]+ 296.01550 174.8
[M]- 296.01660 174.8
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.