CID 16073056

Chembl214048

Structural Information

Molecular Formula
C21H32N4OS
SMILES
CCCCCCCCCNC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)C)C
InChI
InChI=1S/C21H32N4OS/c1-4-5-6-7-8-9-10-15-22-20(26)16-27-21-24-23-18(3)25(21)19-13-11-17(2)12-14-19/h11-14H,4-10,15-16H2,1-3H3,(H,22,26)
InChIKey
CFLKSHCLLLBVGV-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-nonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.22968 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23696 196.8
[M+Na]+ 411.21890 202.6
[M-H]- 387.22240 199.1
[M+NH4]+ 406.26350 207.0
[M+K]+ 427.19284 196.3
[M+H-H2O]+ 371.22694 186.7
[M+HCOO]- 433.22788 211.2
[M+CH3COO]- 447.24353 223.9
[M+Na-2H]- 409.20435 193.2
[M]+ 388.22913 203.4
[M]- 388.23023 203.4
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

No patent data available for this compound.