CID 4075288

618091-78-4

Structural Information

Molecular Formula
C17H14BrN3O
SMILES
CC1=CC=CC=C1N2C(=C(C=N2)C(=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C17H14BrN3O/c1-11-4-2-3-5-15(11)21-17(19)14(10-20-21)16(22)12-6-8-13(18)9-7-12/h2-10H,19H2,1H3
InChIKey
AOLHDHFNJMGJTN-UHFFFAOYSA-N
Compound name
[5-amino-1-(2-methylphenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03928 177.1
[M+Na]+ 378.02122 181.9
[M+NH4]+ 373.06582 181.0
[M+K]+ 393.99516 182.3
[M-H]- 354.02472 180.5
[M+Na-2H]- 376.00667 182.4
[M]+ 355.03145 177.6
[M]- 355.03255 177.6
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.