CID 1889134

618432-50-1

Structural Information

Molecular Formula
C25H24ClN5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Cl)C)C)C4=CN=CC=C4
InChI
InChI=1S/C25H24ClN5O2S/c1-4-33-20-9-7-19(8-10-20)31-24(18-6-5-11-27-14-18)29-30-25(31)34-15-22(32)28-23-17(3)12-16(2)13-21(23)26/h5-14H,4,15H2,1-3H3,(H,28,32)
InChIKey
QBTBVJKGWXHRLD-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.1339 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.14118 217.6
[M+Na]+ 516.12312 227.0
[M-H]- 492.12662 226.1
[M+NH4]+ 511.16772 222.4
[M+K]+ 532.09706 218.1
[M+H-H2O]+ 476.13116 205.9
[M+HCOO]- 538.13210 227.3
[M+CH3COO]- 552.14775 225.2
[M+Na-2H]- 514.10857 214.6
[M]+ 493.13335 225.3
[M]- 493.13445 225.3
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.