CID 2743073

Ccg-45926

Structural Information

Molecular Formula
C14H16N4O3S
SMILES
CC(C)(C)C1=NC(=NN1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H16N4O3S/c1-14(2,3)12-15-13(17-16-12)22-8-11(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKey
MNXKGKUODNPQSB-UHFFFAOYSA-N
Compound name
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

320.0943 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.101576 172.6
[M+Na]+ 343.083518 179.1
[M-H]- 319.087024 175.0
[M+NH4]+ 338.128123 183.7
[M+K]+ 359.057458 170.5
[M+H-H2O]+ 303.091560 169.0
[M+HCOO]- 365.092501 186.2
[M+CH3COO]- 379.108151 196.2
[M+Na-2H]- 341.068966 176.0
[M]+ 320.09375142 172.4
[M]- 320.09484858 172.4
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.