CID 1385292

477330-35-1

Structural Information

Molecular Formula
C23H21BrN6OS
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H21BrN6OS/c1-29(2)19-9-5-18(6-10-19)26-21(31)15-32-23-28-27-22(16-11-13-25-14-12-16)30(23)20-7-3-17(24)4-8-20/h3-14H,15H2,1-2H3,(H,26,31)
InChIKey
VNMGCVFQNSMWCW-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.06808 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.07536 199.0
[M+Na]+ 531.05730 209.0
[M-H]- 507.06080 210.8
[M+NH4]+ 526.10190 206.8
[M+K]+ 547.03124 195.2
[M+H-H2O]+ 491.06534 194.6
[M+HCOO]- 553.06628 213.8
[M+CH3COO]- 567.08193 209.3
[M+Na-2H]- 529.04275 201.5
[M]+ 508.06753 220.8
[M]- 508.06863 220.8
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.