CID 1891007

618880-66-3

Structural Information

Molecular Formula
C23H18ClN5OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C23H18ClN5OS/c1-30-18-12-6-15(7-13-18)22-27-28-23(29(22)17-10-8-16(24)9-11-17)31-14-21-25-19-4-2-3-5-20(19)26-21/h2-13H,14H2,1H3,(H,25,26)
InChIKey
AYRUBVQHDVFYRE-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.09207 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09935 203.3
[M+Na]+ 470.08129 216.2
[M-H]- 446.08479 211.3
[M+NH4]+ 465.12589 211.4
[M+K]+ 486.05523 206.4
[M+H-H2O]+ 430.08933 192.8
[M+HCOO]- 492.09027 212.9
[M+CH3COO]- 506.10592 212.4
[M+Na-2H]- 468.06674 201.7
[M]+ 447.09152 210.6
[M]- 447.09262 210.6
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.