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

32
Patents

335.16675 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.174026 178.9
[M+Na]+ 358.155968 187.1
[M-H]- 334.159474 182.6
[M+NH4]+ 353.200573 191.4
[M+K]+ 374.129908 183.4
[M+H-H2O]+ 318.164010 171.1
[M+HCOO]- 380.164951 190.3
[M+CH3COO]- 394.180601 211.5
[M+Na-2H]- 356.141416 175.7
[M]+ 335.16620142 184.1
[M]- 335.16729858 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