CID 3069638

1-(4-(4-bromophenyl)-2-thiazolyl)-5-hydroxy-3-methyl-1h-pyrazole-4-acetic acid

Structural Information

Molecular Formula
C15H12BrN3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC(=CS2)C3=CC=C(C=C3)Br)CC(=O)O
InChI
InChI=1S/C15H12BrN3O3S/c1-8-11(6-13(20)21)14(22)19(18-8)15-17-12(7-23-15)9-2-4-10(16)5-3-9/h2-5,7,18H,6H2,1H3,(H,20,21)
InChIKey
FNKJIOKWIWZYBW-UHFFFAOYSA-N
Compound name
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.97827 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.98555 171.3
[M+Na]+ 415.96749 186.4
[M-H]- 391.97099 180.1
[M+NH4]+ 411.01209 186.4
[M+K]+ 431.94143 173.1
[M+H-H2O]+ 375.97553 171.2
[M+HCOO]- 437.97647 186.4
[M+CH3COO]- 451.99212 185.0
[M+Na-2H]- 413.95294 170.9
[M]+ 392.97772 194.4
[M]- 392.97882 194.4
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.