CID 1388903

477330-76-0

Structural Information

Molecular Formula
C22H17BrClN5O2S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)Cl
InChI
InChI=1S/C22H17BrClN5O2S/c1-31-19-9-6-16(11-18(19)24)26-20(30)13-32-22-28-27-21(14-3-2-10-25-12-14)29(22)17-7-4-15(23)5-8-17/h2-12H,13H2,1H3,(H,26,30)
InChIKey
PGJHZFZDMRIYRC-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-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 199.7
[M+Na]+ 551.98672 212.3
[M-H]- 527.99022 210.7
[M+NH4]+ 547.03132 207.6
[M+K]+ 567.96066 197.3
[M+H-H2O]+ 511.99476 196.3
[M+HCOO]- 573.99570 209.2
[M+CH3COO]- 588.01135 210.3
[M+Na-2H]- 549.97217 201.5
[M]+ 528.99695 224.3
[M]- 528.99805 224.3
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.