CID 662232

676645-34-4

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]+ 349.169276 185.1
[M+Na]+ 371.151218 192.6
[M-H]- 347.154724 188.2
[M+NH4]+ 366.195823 196.7
[M+K]+ 387.125158 188.5
[M+H-H2O]+ 331.159260 176.8
[M+HCOO]- 393.160201 197.8
[M+CH3COO]- 407.175851 214.3
[M+Na-2H]- 369.136666 182.6
[M]+ 348.16145142 189.6
[M]- 348.16254858 189.6
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.