CID 1201017

14580-15-5

Structural Information

Molecular Formula
C10H9BrN2O
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C10H9BrN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
InChIKey
DFQPWWDYYNSRQV-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

251.98982 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.99710 145.5
[M+Na]+ 274.97904 158.9
[M-H]- 250.98254 153.0
[M+NH4]+ 270.02364 165.9
[M+K]+ 290.95298 147.7
[M+H-H2O]+ 234.98708 144.7
[M+HCOO]- 296.98802 166.2
[M+CH3COO]- 311.00367 190.2
[M+Na-2H]- 272.96449 151.2
[M]+ 251.98927 164.3
[M]- 251.99037 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe