CID 662232

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester

Structural Information

Molecular Formula
C17H24N4O2S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C17H24N4O2S/c1-11(2)23-14(22)10-24-16-20-19-15(21(16)18)12-6-8-13(9-7-12)17(3,4)5/h6-9,11H,10,18H2,1-5H3
InChIKey
NERMGOLFRVSVAQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

348.162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16928 184.5
[M+Na]+ 371.15122 194.1
[M+NH4]+ 366.19582 189.5
[M+K]+ 387.12516 189.9
[M-H]- 347.15472 185.2
[M+Na-2H]- 369.13667 188.3
[M]+ 348.16145 186.3
[M]- 348.16255 186.3
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

No patent data available for this compound.