CID 2241602

717130-47-7

Structural Information

Molecular Formula
C14H18N4OS
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=NN2
InChI
InChI=1S/C14H18N4OS/c1-14(2,3)10-4-6-11(7-5-10)17-12(19)8-20-13-15-9-16-18-13/h4-7,9H,8H2,1-3H3,(H,17,19)(H,15,16,18)
InChIKey
ZEWCVPOGOOSEKJ-UHFFFAOYSA-N
Compound name
N-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

290.12012 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12740 168.7
[M+Na]+ 313.10934 176.0
[M-H]- 289.11284 170.6
[M+NH4]+ 308.15394 181.8
[M+K]+ 329.08328 171.0
[M+H-H2O]+ 273.11738 160.5
[M+HCOO]- 335.11832 182.5
[M+CH3COO]- 349.13397 198.3
[M+Na-2H]- 311.09479 170.4
[M]+ 290.11957 169.7
[M]- 290.12067 169.7
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

patents stripe