CID 395130

Nsc699421

Structural Information

Molecular Formula
C19H26N4S
SMILES
CCCCCCCCCC1=NN2C(=NN=C2S1)CC3=CC=CC=C3
InChI
InChI=1S/C19H26N4S/c1-2-3-4-5-6-7-11-14-18-22-23-17(20-21-19(23)24-18)15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKey
JXZMLSOSAGJXGR-UHFFFAOYSA-N
Compound name
3-benzyl-6-nonyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1878 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19508 182.2
[M+Na]+ 365.17702 192.0
[M-H]- 341.18052 185.2
[M+NH4]+ 360.22162 196.3
[M+K]+ 381.15096 185.7
[M+H-H2O]+ 325.18506 172.9
[M+HCOO]- 387.18600 198.0
[M+CH3COO]- 401.20165 192.5
[M+Na-2H]- 363.16247 181.2
[M]+ 342.18725 190.3
[M]- 342.18835 190.3
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.