CID 2060512

2-{[4-amino-5-(4-tert-butylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methoxy-5-methylphenyl)acetamide

Structural Information

Molecular Formula
C22H27N5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C22H27N5O2S/c1-14-6-11-18(29-5)17(12-14)24-19(28)13-30-21-26-25-20(27(21)23)15-7-9-16(10-8-15)22(2,3)4/h6-12H,13,23H2,1-5H3,(H,24,28)
InChIKey
PXXXGALTNOVQMM-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.18854 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19582 205.5
[M+Na]+ 448.17776 213.0
[M-H]- 424.18126 212.0
[M+NH4]+ 443.22236 213.5
[M+K]+ 464.15170 206.8
[M+H-H2O]+ 408.18580 195.6
[M+HCOO]- 470.18674 219.8
[M+CH3COO]- 484.20239 231.8
[M+Na-2H]- 446.16321 203.7
[M]+ 425.18799 209.8
[M]- 425.18909 209.8
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.