CID 4522164

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

Structural Information

Molecular Formula
C14H10BrN3OS
SMILES
C1=CSC(=C1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C14H10BrN3OS/c15-9-3-5-10(6-4-9)18-14(16)11(8-17-18)13(19)12-2-1-7-20-12/h1-8H,16H2
InChIKey
JYOSOQNCLMJKBF-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9728 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98008 163.2
[M+Na]+ 369.96202 177.7
[M-H]- 345.96552 174.7
[M+NH4]+ 365.00662 181.9
[M+K]+ 385.93596 165.0
[M+H-H2O]+ 329.97006 162.5
[M+HCOO]- 391.97100 182.5
[M+CH3COO]- 405.98665 178.2
[M+Na-2H]- 367.94747 164.7
[M]+ 346.97225 184.8
[M]- 346.97335 184.8
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.