CID 387570

Nsc681527

Structural Information

Molecular Formula
C16H28N6O2
SMILES
CCC1=NNC(=O)N1CCCCCCCCN2C(=NNC2=O)CC
InChI
InChI=1S/C16H28N6O2/c1-3-13-17-19-15(23)21(13)11-9-7-5-6-8-10-12-22-14(4-2)18-20-16(22)24/h3-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKey
HHFKWGKKTALDNW-UHFFFAOYSA-N
Compound name
3-ethyl-4-[8-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)octyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.2274 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23468 181.8
[M+Na]+ 359.21662 191.2
[M-H]- 335.22012 179.1
[M+NH4]+ 354.26122 190.3
[M+K]+ 375.19056 184.6
[M+H-H2O]+ 319.22466 171.3
[M+HCOO]- 381.22560 198.0
[M+CH3COO]- 395.24125 207.0
[M+Na-2H]- 357.20207 180.0
[M]+ 336.22685 186.7
[M]- 336.22795 186.7
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.