CID 978771

332160-77-7

Structural Information

Molecular Formula
C16H14BrN3OS
SMILES
CC1=CC(=NC(=C1C#N)SCC(=O)NC2=CC=CC=C2Br)C
InChI
InChI=1S/C16H14BrN3OS/c1-10-7-11(2)19-16(12(10)8-18)22-9-15(21)20-14-6-4-3-5-13(14)17/h3-7H,9H2,1-2H3,(H,20,21)
InChIKey
KYPFQKWRVBYUCA-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0041 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01138 171.3
[M+Na]+ 397.99332 184.7
[M-H]- 373.99682 177.2
[M+NH4]+ 393.03792 185.0
[M+K]+ 413.96726 170.8
[M+H-H2O]+ 358.00136 162.5
[M+HCOO]- 420.00230 185.6
[M+CH3COO]- 434.01795 223.0
[M+Na-2H]- 395.97877 173.4
[M]+ 375.00355 185.7
[M]- 375.00465 185.7
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.