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
3
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]+ 230.168546 154.5
[M+Na]+ 252.150488 159.9
[M-H]- 228.153994 151.5
[M+NH4]+ 247.195093 168.6
[M+K]+ 268.124428 155.7
[M+H-H2O]+ 212.158530 146.4
[M+HCOO]- 274.159471 164.9
[M+CH3COO]- 288.175121 188.6
[M+Na-2H]- 250.135936 155.0
[M]+ 229.16072142 154.4
[M]- 229.16181858 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.