CID 16073622

Chembl378172

Structural Information

Molecular Formula
C22H19BrN4O2S
SMILES
CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)OC)SCC(=O)NC4=CC=CC=C4Br
InChI
InChI=1S/C22H19BrN4O2S/c1-14-25-26-22(30-13-21(28)24-18-10-6-5-9-17(18)23)27(14)19-11-12-20(29-2)16-8-4-3-7-15(16)19/h3-12H,13H2,1-2H3,(H,24,28)
InChIKey
GCTZZXLQDKTDKY-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[4-(4-methoxynaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.0412 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04848 196.3
[M+Na]+ 505.03042 209.1
[M-H]- 481.03392 206.6
[M+NH4]+ 500.07502 207.7
[M+K]+ 521.00436 195.3
[M+H-H2O]+ 465.03846 193.6
[M+HCOO]- 527.03940 211.2
[M+CH3COO]- 541.05505 207.9
[M+Na-2H]- 503.01587 199.5
[M]+ 482.04065 221.2
[M]- 482.04175 221.2
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.