CID 5100181

618432-16-9

Structural Information

Molecular Formula
C27H26BrFN4O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=C(C=C(C=C4)Br)F
InChI
InChI=1S/C27H26BrFN4O2S/c1-27(2,3)18-7-5-17(6-8-18)25-31-32-26(33(25)20-10-12-21(35-4)13-11-20)36-16-24(34)30-23-14-9-19(28)15-22(23)29/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey
HXRJWQPDIQDJSQ-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-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

568.09436 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.10164 221.7
[M+Na]+ 591.08358 232.3
[M-H]- 567.08708 232.4
[M+NH4]+ 586.12818 228.6
[M+K]+ 607.05752 217.9
[M+H-H2O]+ 551.09162 217.2
[M+HCOO]- 613.09256 232.5
[M+CH3COO]- 627.10821 246.8
[M+Na-2H]- 589.06903 220.7
[M]+ 568.09381 244.2
[M]- 568.09491 244.2
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.