CID 16073626

Chembl424702

Structural Information

Molecular Formula
C23H22BrN5OS
SMILES
CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)N(C)C)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C23H22BrN5OS/c1-15-26-27-23(31-14-22(30)25-19-11-7-6-10-18(19)24)29(15)21-13-12-20(28(2)3)16-8-4-5-9-17(16)21/h4-13H,14H2,1-3H3,(H,25,30)
InChIKey
IRAFUHKAOVCMCW-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-[4-(dimethylamino)naphthalen-1-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

495.07285 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.08013 200.4
[M+Na]+ 518.06207 212.1
[M-H]- 494.06557 211.7
[M+NH4]+ 513.10667 211.4
[M+K]+ 534.03601 198.4
[M+H-H2O]+ 478.07011 196.8
[M+HCOO]- 540.07105 216.0
[M+CH3COO]- 554.08670 211.6
[M+Na-2H]- 516.04752 203.2
[M]+ 495.07230 224.8
[M]- 495.07340 224.8
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

patents stripe