CID 3876264

538337-36-9

Structural Information

Molecular Formula
C27H28N4OS2
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)CSC4=CC=CC=C4
InChI
InChI=1S/C27H28N4OS2/c1-20(2)30(22-12-6-4-7-13-22)26(32)19-34-27-29-28-25(18-33-24-15-8-5-9-16-24)31(27)23-14-10-11-21(3)17-23/h4-17,20H,18-19H2,1-3H3
InChIKey
RNOJMSKXPOSXFR-UHFFFAOYSA-N
Compound name
2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.17044 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17772 209.6
[M+Na]+ 511.15966 223.7
[M+NH4]+ 506.20426 216.8
[M+K]+ 527.13360 213.3
[M-H]- 487.16316 217.3
[M+Na-2H]- 509.14511 220.2
[M]+ 488.16989 214.9
[M]- 488.17099 214.9
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.