CID 1187853

477331-28-5

Structural Information

Molecular Formula
C22H16BrN5O3S
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C22H16BrN5O3S/c23-15-1-4-17(5-2-15)28-21(14-7-9-24-10-8-14)26-27-22(28)32-12-20(29)25-16-3-6-18-19(11-16)31-13-30-18/h1-11H,12-13H2,(H,25,29)
InChIKey
FQVMWSMRKSIFJZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.01572 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.02300 203.3
[M+Na]+ 532.00494 208.6
[M+NH4]+ 527.04954 206.2
[M+K]+ 547.97888 209.5
[M-H]- 508.00844 209.5
[M+Na-2H]- 529.99039 207.4
[M]+ 509.01517 205.1
[M]- 509.01627 205.1
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.