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 204.7
[M+Na]+ 448.17776 216.0
[M+NH4]+ 443.22236 209.7
[M+K]+ 464.15170 210.3
[M-H]- 424.18126 208.8
[M+Na-2H]- 446.16321 211.2
[M]+ 425.18799 207.8
[M]- 425.18909 207.8
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.