CID 1498367

Brn 1164593

Structural Information

Molecular Formula
C18H12BrClN4S
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)N)C3=NC(=CS3)C4=CC=C(C=C4)Br)Cl
InChI
InChI=1S/C18H12BrClN4S/c19-13-5-1-12(2-6-13)16-10-25-18(22-16)24-17(21)9-15(23-24)11-3-7-14(20)8-4-11/h1-10H,21H2
InChIKey
PKXPSTIXLXLWCZ-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-chlorophenyl)pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.96545 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.97273 181.4
[M+Na]+ 452.95467 198.1
[M-H]- 428.95817 194.8
[M+NH4]+ 447.99927 196.9
[M+K]+ 468.92861 182.8
[M+H-H2O]+ 412.96271 180.2
[M+HCOO]- 474.96365 195.7
[M+CH3COO]- 488.97930 195.5
[M+Na-2H]- 450.94012 182.2
[M]+ 429.96490 204.9
[M]- 429.96600 204.9
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.