CID 2487955

727718-65-2

Structural Information

Molecular Formula
C26H28N6OS
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C
InChI
InChI=1S/C26H28N6OS/c1-18(2)31(22-7-5-4-6-8-22)23-15-13-21(14-16-23)28-24(33)17-34-26-30-29-25(32(26)27)20-11-9-19(3)10-12-20/h4-16,18H,17,27H2,1-3H3,(H,28,33)
InChIKey
DTLMSCTYYUTGCO-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.20453 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21181 213.0
[M+Na]+ 495.19375 217.9
[M-H]- 471.19725 223.1
[M+NH4]+ 490.23835 218.3
[M+K]+ 511.16769 211.2
[M+H-H2O]+ 455.20179 201.1
[M+HCOO]- 517.20273 229.2
[M+CH3COO]- 531.21838 220.1
[M+Na-2H]- 493.17920 211.3
[M]+ 472.20398 215.0
[M]- 472.20508 215.0
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.