CID 1384358

477330-17-9

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=CN=CC=C5
InChI
InChI=1S/C22H16BrN5O3S/c23-15-3-6-17(7-4-15)28-21(14-2-1-9-24-11-14)26-27-22(28)32-12-20(29)25-16-5-8-18-19(10-16)31-13-30-18/h1-11H,12-13H2,(H,25,29)
InChIKey
KTUVIZSFIXCIGB-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-bromophenyl)-5-pyridin-3-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 199.7
[M+Na]+ 532.00494 211.5
[M-H]- 508.00844 213.1
[M+NH4]+ 527.04954 207.5
[M+K]+ 547.97888 201.5
[M+H-H2O]+ 492.01298 198.4
[M+HCOO]- 554.01392 212.1
[M+CH3COO]- 568.02957 210.8
[M+Na-2H]- 529.99039 201.2
[M]+ 509.01517 223.0
[M]- 509.01627 223.0
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.