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
1
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]+ 216.09136 144.7
[M+Na]+ 238.07330 152.9
[M-H]- 214.07680 143.4
[M+NH4]+ 233.11790 159.0
[M+K]+ 254.04724 148.9
[M+H-H2O]+ 198.08134 136.7
[M+HCOO]- 260.08228 161.4
[M+CH3COO]- 274.09793 189.0
[M+Na-2H]- 236.05875 149.7
[M]+ 215.08353 146.2
[M]- 215.08463 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.