CID 177546075

Dehydrohydroxyethyl-simetryn

Structural Information

Molecular Formula
C8H17N5OS
SMILES
CCN=C1NC(NC(=NCCO)N1)SC
InChI
InChI=1S/C8H17N5OS/c1-3-9-6-11-7(10-4-5-14)13-8(12-6)15-2/h8,14H,3-5H2,1-2H3,(H3,9,10,11,12,13)
InChIKey
CPRGZMYHNXPRDA-UHFFFAOYSA-N
Compound name
2-[(4-ethylimino-6-methylsulfanyl-1,3,5-triazinan-2-ylidene)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

231.11539 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.12267 152.7
[M+Na]+ 254.10461 157.6
[M-H]- 230.10811 148.7
[M+NH4]+ 249.14921 165.3
[M+K]+ 270.07855 152.3
[M+H-H2O]+ 214.11265 145.0
[M+HCOO]- 276.11359 163.6
[M+CH3COO]- 290.12924 187.8
[M+Na-2H]- 252.09006 153.9
[M]+ 231.11484 147.0
[M]- 231.11594 147.0
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.