CID 177546099

Hydroxyethyl-simetryn

Structural Information

Molecular Formula
C8H15N5OS
SMILES
CCNC1=NC(=NC(=N1)SC)NCCO
InChI
InChI=1S/C8H15N5OS/c1-3-9-6-11-7(10-4-5-14)13-8(12-6)15-2/h14H,3-5H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
RHXYUTIBZXEVIZ-UHFFFAOYSA-N
Compound name
2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

229.09973 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.10701 148.8
[M+Na]+ 252.08895 156.6
[M-H]- 228.09245 147.4
[M+NH4]+ 247.13355 162.5
[M+K]+ 268.06289 152.4
[M+H-H2O]+ 212.09699 140.6
[M+HCOO]- 274.09793 165.2
[M+CH3COO]- 288.11358 192.0
[M+Na-2H]- 250.07440 153.4
[M]+ 229.09918 150.7
[M]- 229.10028 150.7
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

No patent data available for this compound.