CID 1390981

477329-61-6

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=CN=CC=C4
InChI
InChI=1S/C23H21BrN6OS/c1-29(2)19-11-7-18(8-12-19)26-21(31)15-32-23-28-27-22(16-4-3-13-25-14-16)30(23)20-9-5-17(24)6-10-20/h3-14H,15H2,1-2H3,(H,26,31)
InChIKey
JMDARKHUGJZXCR-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-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 199.6
[M+Na]+ 531.05730 204.6
[M+NH4]+ 526.10190 202.5
[M+K]+ 547.03124 203.3
[M-H]- 507.06080 204.8
[M+Na-2H]- 529.04275 207.1
[M]+ 508.06753 201.1
[M]- 508.06863 201.1
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.