CID 1623328

N-(4-bromo-2-methylphenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C28H29BrN4O2S
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H29BrN4O2S/c1-18-16-21(29)10-15-24(18)30-25(34)17-36-27-32-31-26(19-6-8-20(9-7-19)28(2,3)4)33(27)22-11-13-23(35-5)14-12-22/h6-16H,17H2,1-5H3,(H,30,34)
InChIKey
YZYNUERUMQZMEX-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.11945 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.12673 222.0
[M+Na]+ 587.10867 232.0
[M-H]- 563.11217 233.8
[M+NH4]+ 582.15327 229.0
[M+K]+ 603.08261 218.0
[M+H-H2O]+ 547.11671 218.2
[M+HCOO]- 609.11765 233.4
[M+CH3COO]- 623.13330 247.1
[M+Na-2H]- 585.09412 221.1
[M]+ 564.11890 245.6
[M]- 564.12000 245.6
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.