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]+ 230.107006 148.8
[M+Na]+ 252.088948 156.6
[M-H]- 228.092454 147.4
[M+NH4]+ 247.133553 162.5
[M+K]+ 268.062888 152.4
[M+H-H2O]+ 212.096990 140.6
[M+HCOO]- 274.097931 165.2
[M+CH3COO]- 288.113581 192.0
[M+Na-2H]- 250.074396 153.4
[M]+ 229.09918142 150.7
[M]- 229.10027858 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.