CID 2060040

476484-33-0

Structural Information

Molecular Formula
C30H25ClN4O3S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C30H25ClN4O3S/c1-37-26-15-7-22(8-16-26)29-33-34-30(35(29)25-13-9-23(31)10-14-25)39-20-28(36)32-24-11-17-27(18-12-24)38-19-21-5-3-2-4-6-21/h2-18H,19-20H2,1H3,(H,32,36)
InChIKey
IKKOUATUAWVDDE-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1336 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.14088 231.0
[M+Na]+ 579.12282 238.1
[M-H]- 555.12632 242.8
[M+NH4]+ 574.16742 233.4
[M+K]+ 595.09676 229.3
[M+H-H2O]+ 539.13086 218.0
[M+HCOO]- 601.13180 241.7
[M+CH3COO]- 615.14745 237.4
[M+Na-2H]- 577.10827 229.1
[M]+ 556.13305 238.0
[M]- 556.13415 238.0
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.