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]+ 349.16928 185.1
[M+Na]+ 371.15122 192.6
[M-H]- 347.15472 188.2
[M+NH4]+ 366.19582 196.7
[M+K]+ 387.12516 188.5
[M+H-H2O]+ 331.15926 176.8
[M+HCOO]- 393.16020 197.8
[M+CH3COO]- 407.17585 214.3
[M+Na-2H]- 369.13667 182.6
[M]+ 348.16145 189.6
[M]- 348.16255 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.