CID 1418222

477330-05-5

Structural Information

Molecular Formula
C22H17BrClN5O2S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)Cl
InChI
InChI=1S/C22H17BrClN5O2S/c1-31-19-7-4-16(12-18(19)24)26-20(30)13-32-22-28-27-21(14-8-10-25-11-9-14)29(22)17-5-2-15(23)3-6-17/h2-12H,13H2,1H3,(H,26,30)
InChIKey
JJLYVAQUOLCPCE-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.9975 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.00478 206.0
[M+Na]+ 551.98672 212.8
[M+NH4]+ 547.03132 209.0
[M+K]+ 567.96066 210.3
[M-H]- 527.99022 210.4
[M+Na-2H]- 549.97217 212.7
[M]+ 528.99695 207.9
[M]- 528.99805 207.9
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.