CID 177746919

Simetryn-thioperoxol

Structural Information

Molecular Formula
C7H13N5OS
SMILES
CCNC1=NC(=NC(=N1)SO)NCC
InChI
InChI=1S/C7H13N5OS/c1-3-8-5-10-6(9-4-2)12-7(11-5)14-13/h13H,3-4H2,1-2H3,(H2,8,9,10,11,12)
InChIKey
XRAKWYABORVMJY-UHFFFAOYSA-N
Compound name
2-N,4-N-diethyl-6-hydroxysulfanyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

215.08408 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.091356 144.7
[M+Na]+ 238.073298 152.9
[M-H]- 214.076804 143.4
[M+NH4]+ 233.117903 159.0
[M+K]+ 254.047238 148.9
[M+H-H2O]+ 198.081340 136.7
[M+HCOO]- 260.082281 161.4
[M+CH3COO]- 274.097931 189.0
[M+Na-2H]- 236.058746 149.7
[M]+ 215.08353142 146.2
[M]- 215.08462858 146.2
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.