CID 1029232

Secinh3

Structural Information

Molecular Formula
C24H20N4O4S
SMILES
COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
InChI
InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)
InChIKey
QPGYAMIHXLCFTJ-UHFFFAOYSA-N
Compound name
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

53
Patents

460.1205 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.12778 205.8
[M+Na]+ 483.10972 214.0
[M-H]- 459.11322 218.1
[M+NH4]+ 478.15432 212.1
[M+K]+ 499.08366 210.8
[M+H-H2O]+ 443.11776 196.8
[M+HCOO]- 505.11870 220.3
[M+CH3COO]- 519.13435 215.0
[M+Na-2H]- 481.09517 204.9
[M]+ 460.11995 212.4
[M]- 460.12105 212.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe