CID 1242321

678558-55-9

Structural Information

Molecular Formula
C21H15BrN4O2S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28)
InChIKey
ABTVZXUHGLILMC-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

466.00992 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.01720 189.1
[M+Na]+ 488.99914 201.2
[M-H]- 465.00264 199.0
[M+NH4]+ 484.04374 198.0
[M+K]+ 504.97308 187.0
[M+H-H2O]+ 449.00718 186.6
[M+HCOO]- 511.00812 201.2
[M+CH3COO]- 525.02377 200.2
[M+Na-2H]- 486.98459 190.9
[M]+ 466.00937 210.2
[M]- 466.01047 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.