CID 3833439

539811-07-9

Structural Information

Molecular Formula
C27H28N4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=C(C=CC=C4C)C
InChI
InChI=1S/C27H28N4OS2/c1-18-11-13-23(14-12-18)33-16-24-29-30-27(31(24)22-10-5-7-19(2)15-22)34-17-25(32)28-26-20(3)8-6-9-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32)
InChIKey
GOSLVPDECQRNSO-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.17044 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17772 215.7
[M+Na]+ 511.15966 231.0
[M+NH4]+ 506.20426 222.7
[M+K]+ 527.13360 219.6
[M-H]- 487.16316 223.5
[M+Na-2H]- 509.14511 225.2
[M]+ 488.16989 221.2
[M]- 488.17099 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.