CID 2060102

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

Structural Information

Molecular Formula
C27H27BrN4O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C27H27BrN4O2S/c1-27(2,3)19-11-9-18(10-12-19)25-30-31-26(32(25)20-13-15-21(34-4)16-14-20)35-17-24(33)29-23-8-6-5-7-22(23)28/h5-16H,17H2,1-4H3,(H,29,33)
InChIKey
MDCMILXKBIQTGA-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-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

550.1038 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.11108 217.4
[M+Na]+ 573.09302 227.2
[M-H]- 549.09652 229.1
[M+NH4]+ 568.13762 224.8
[M+K]+ 589.06696 213.3
[M+H-H2O]+ 533.10106 213.7
[M+HCOO]- 595.10200 229.3
[M+CH3COO]- 609.11765 226.8
[M+Na-2H]- 571.07847 217.7
[M]+ 550.10325 240.4
[M]- 550.10435 240.4
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.