CID 4319880

100539-95-5

Structural Information

Molecular Formula
C13H25N3S
SMILES
CCCCCCCCCCCC1=NN=C(S1)N
InChI
InChI=1S/C13H25N3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-16-13(14)17-12/h2-11H2,1H3,(H2,14,16)
InChIKey
KYXQTLYYRDRLSH-UHFFFAOYSA-N
Compound name
5-undecyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

255.17693 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.18421 161.1
[M+Na]+ 278.16615 167.4
[M-H]- 254.16965 160.9
[M+NH4]+ 273.21075 177.8
[M+K]+ 294.14009 163.2
[M+H-H2O]+ 238.17419 153.0
[M+HCOO]- 300.17513 177.7
[M+CH3COO]- 314.19078 197.8
[M+Na-2H]- 276.15160 160.2
[M]+ 255.17638 165.1
[M]- 255.17748 165.1
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

patents stripe