CID 122364

Einecs 249-590-3

Structural Information

Molecular Formula
C11H23N3S
SMILES
CCCCCCCCN1CN[C@@H](N=C1)S
InChI
InChI=1S/C11H23N3S/c1-2-3-4-5-6-7-8-14-9-12-11(15)13-10-14/h9,11,13,15H,2-8,10H2,1H3/t11-/m1/s1
InChIKey
WTMGBBOINJPJMV-LLVKDONJSA-N
Compound name
(2S)-5-octyl-2,6-dihydro-1H-1,3,5-triazine-2-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

229.16127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.16855 154.5
[M+Na]+ 252.15049 159.9
[M-H]- 228.15399 151.5
[M+NH4]+ 247.19509 168.6
[M+K]+ 268.12443 155.7
[M+H-H2O]+ 212.15853 146.4
[M+HCOO]- 274.15947 164.9
[M+CH3COO]- 288.17512 188.6
[M+Na-2H]- 250.13594 155.0
[M]+ 229.16072 154.4
[M]- 229.16182 154.4
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.