CID 9614128

330838-41-0

Structural Information

Molecular Formula
C24H24BrN5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CC=C2)/C)C3=CC=C(C=C3)Br
InChI
InChI=1S/C24H24BrN5OS/c1-17(2)15-30-23(20-9-11-21(25)12-10-20)28-29-24(30)32-16-22(31)27-26-14-18(3)13-19-7-5-4-6-8-19/h4-14H,1,15-16H2,2-3H3,(H,27,31)/b18-13+,26-14+
InChIKey
ILIBZMIVGKODKX-VZOOWQHQSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.0885 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.09578 205.0
[M+Na]+ 532.07772 213.4
[M-H]- 508.08122 214.3
[M+NH4]+ 527.12232 214.1
[M+K]+ 548.05166 198.3
[M+H-H2O]+ 492.08576 200.7
[M+HCOO]- 554.08670 218.9
[M+CH3COO]- 568.10235 240.2
[M+Na-2H]- 530.06317 204.1
[M]+ 509.08795 226.2
[M]- 509.08905 226.2
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.