CID 195429

Cafenstrole

Structural Information

Molecular Formula
C16H22N4O3S
SMILES
CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
InChIKey
HFEJHAAIJZXXRE-UHFFFAOYSA-N
Compound name
N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

16457
Patents

350.14127 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14855 183.2
[M+Na]+ 373.13049 193.7
[M+NH4]+ 368.17509 187.7
[M+K]+ 389.10443 189.6
[M-H]- 349.13399 183.7
[M+Na-2H]- 371.11594 187.3
[M]+ 350.14072 185.0
[M]- 350.14182 185.0
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