CID 269258

13051-08-6

Structural Information

Molecular Formula
C11H11BrN2O2
SMILES
CC1=NNC(=O)C1(C2=CC=C(C=C2)OC)Br
InChI
InChI=1S/C11H11BrN2O2/c1-7-11(12,10(15)14-13-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
InChIKey
RIRWDRQBCOEXEC-UHFFFAOYSA-N
Compound name
4-bromo-4-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0004 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.00768 151.0
[M+Na]+ 304.98962 164.2
[M-H]- 280.99312 157.3
[M+NH4]+ 300.03422 171.4
[M+K]+ 320.96356 152.7
[M+H-H2O]+ 264.99766 150.8
[M+HCOO]- 326.99860 170.2
[M+CH3COO]- 341.01425 192.1
[M+Na-2H]- 302.97507 157.0
[M]+ 281.99985 170.1
[M]- 282.00095 170.1
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.