CID 4079122

(5-amino-1-(2-methoxyphenyl)-1h-pyrazol-4-yl)(4-bromophenyl)methanone

Structural Information

Molecular Formula
C17H14BrN3O2
SMILES
COC1=CC=CC=C1N2C(=C(C=N2)C(=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C17H14BrN3O2/c1-23-15-5-3-2-4-14(15)21-17(19)13(10-20-21)16(22)11-6-8-12(18)9-7-11/h2-10H,19H2,1H3
InChIKey
UQMWRRTWMBOXOD-UHFFFAOYSA-N
Compound name
[5-amino-1-(2-methoxyphenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.02695 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03423 177.4
[M+Na]+ 394.01617 188.7
[M-H]- 370.01967 187.3
[M+NH4]+ 389.06077 192.0
[M+K]+ 409.99011 176.3
[M+H-H2O]+ 354.02421 174.3
[M+HCOO]- 416.02515 197.7
[M+CH3COO]- 430.04080 190.2
[M+Na-2H]- 392.00162 180.1
[M]+ 371.02640 196.7
[M]- 371.02750 196.7
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.