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

33
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 178.9
[M+Na]+ 358.15597 187.1
[M-H]- 334.15947 182.6
[M+NH4]+ 353.20057 191.4
[M+K]+ 374.12991 183.4
[M+H-H2O]+ 318.16401 171.1
[M+HCOO]- 380.16495 190.3
[M+CH3COO]- 394.18060 211.5
[M+Na-2H]- 356.14142 175.7
[M]+ 335.16620 184.1
[M]- 335.16730 184.1
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