CID 387571

Nsc681528

Structural Information

Molecular Formula
C20H36N6O2
SMILES
CCC1=NNC(=O)N1CCCCCCCCCCCCN2C(=NNC2=O)CC
InChI
InChI=1S/C20H36N6O2/c1-3-17-21-23-19(27)25(17)15-13-11-9-7-5-6-8-10-12-14-16-26-18(4-2)22-24-20(26)28/h3-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
AQNDBNVYIAGBKV-UHFFFAOYSA-N
Compound name
3-ethyl-4-[12-(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)dodecyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.28998 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29726 198.0
[M+Na]+ 415.27920 205.5
[M-H]- 391.28270 194.6
[M+NH4]+ 410.32380 204.2
[M+K]+ 431.25314 198.1
[M+H-H2O]+ 375.28724 186.7
[M+HCOO]- 437.28818 212.9
[M+CH3COO]- 451.30383 218.4
[M+Na-2H]- 413.26465 194.3
[M]+ 392.28943 204.2
[M]- 392.29053 204.2
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.