CID 11595614

N-(5-methylisoxazol-3-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C16H18N6O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=NOC(=C3)C)C
InChI
InChI=1S/C16H18N6O2S/c1-9-5-10(2)15(11(3)6-9)22-16(18-20-21-22)25-8-14(23)17-13-7-12(4)24-19-13/h5-7H,8H2,1-4H3,(H,17,19,23)
InChIKey
AFMDWFDIKOPAJJ-UHFFFAOYSA-N
Compound name
N-(5-methyl-1,2-oxazol-3-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

358.1212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12848 184.1
[M+Na]+ 381.11042 196.5
[M-H]- 357.11392 191.0
[M+NH4]+ 376.15502 193.7
[M+K]+ 397.08436 191.9
[M+H-H2O]+ 341.11846 175.1
[M+HCOO]- 403.11940 200.6
[M+CH3COO]- 417.13505 195.2
[M+Na-2H]- 379.09587 181.8
[M]+ 358.12065 192.5
[M]- 358.12175 192.5
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.