CID 5275173

Acetamide, n-1,3-benzodioxol-5-yl-2-[[1-(2,4,6-trimethylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)C
InChI
InChI=1S/C19H19N5O3S/c1-11-6-12(2)18(13(3)7-11)24-19(21-22-23-24)28-9-17(25)20-14-4-5-15-16(8-14)27-10-26-15/h4-8H,9-10H2,1-3H3,(H,20,25)
InChIKey
PIZGDLWFVLZCLI-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.12085 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 194.4
[M+Na]+ 420.11007 204.7
[M-H]- 396.11357 202.9
[M+NH4]+ 415.15467 202.9
[M+K]+ 436.08401 201.5
[M+H-H2O]+ 380.11811 186.1
[M+HCOO]- 442.11905 207.7
[M+CH3COO]- 456.13470 204.4
[M+Na-2H]- 418.09552 192.3
[M]+ 397.12030 201.5
[M]- 397.12140 201.5
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

No patent data available for this compound.