CID 16073607

Chembl215749

Structural Information

Molecular Formula
C20H21BrN4OS2
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)CSC
InChI
InChI=1S/C20H21BrN4OS2/c1-13-4-7-15(8-5-13)25-18(11-27-3)23-24-20(25)28-12-19(26)22-17-9-6-14(2)10-16(17)21/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKey
NMXHVAQJJGVRHM-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.03403 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.04131 183.1
[M+Na]+ 499.02325 196.1
[M-H]- 475.02675 192.2
[M+NH4]+ 494.06785 194.9
[M+K]+ 514.99719 180.5
[M+H-H2O]+ 459.03129 181.6
[M+HCOO]- 521.03223 192.9
[M+CH3COO]- 535.04788 194.8
[M+Na-2H]- 497.00870 183.2
[M]+ 476.03348 206.9
[M]- 476.03458 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.