CID 1890239

677735-77-2

Structural Information

Molecular Formula
C26H26ClN3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H26ClN3S/c1-18-5-15-23(16-6-18)30-24(20-9-13-22(27)14-10-20)28-29-25(30)31-17-19-7-11-21(12-8-19)26(2,3)4/h5-16H,17H2,1-4H3
InChIKey
NBSIHMBCBHLACZ-UHFFFAOYSA-N
Compound name
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1536 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16088 211.7
[M+Na]+ 470.14282 222.0
[M-H]- 446.14632 221.2
[M+NH4]+ 465.18742 220.4
[M+K]+ 486.11676 212.3
[M+H-H2O]+ 430.15086 200.8
[M+HCOO]- 492.15180 220.3
[M+CH3COO]- 506.16745 220.4
[M+Na-2H]- 468.12827 209.1
[M]+ 447.15305 217.6
[M]- 447.15415 217.6
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.