CID 688654

54230-60-3

Structural Information

Molecular Formula
C17H25N3O2S
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC=N2)C(C)C
InChI
InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
InChIKey
BKJMMUUBRUWPPQ-UHFFFAOYSA-N
Compound name
1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

335.16675 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17403 180.0
[M+Na]+ 358.15597 190.8
[M+NH4]+ 353.20057 185.3
[M+K]+ 374.12991 186.6
[M-H]- 334.15947 180.2
[M+Na-2H]- 356.14142 184.1
[M]+ 335.16620 181.9
[M]- 335.16730 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe