CID 1242125

445250-13-5

Structural Information

Molecular Formula
C23H18N6OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C23H18N6OS/c30-21(17-9-3-1-4-10-17)16-31-23-26-25-22(29(23)18-11-5-2-6-12-18)15-28-20-14-8-7-13-19(20)24-27-28/h1-14H,15-16H2
InChIKey
QXUZXLRDMKPMPY-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.12628 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13356 198.6
[M+Na]+ 449.11550 209.7
[M-H]- 425.11900 206.4
[M+NH4]+ 444.16010 205.2
[M+K]+ 465.08944 201.1
[M+H-H2O]+ 409.12354 187.4
[M+HCOO]- 471.12448 212.2
[M+CH3COO]- 485.14013 207.4
[M+Na-2H]- 447.10095 198.3
[M]+ 426.12573 203.9
[M]- 426.12683 203.9
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.