CID 161543

Fla 57

Structural Information

Molecular Formula
C7H14N2S2
SMILES
CN1CCCN(CC1)C(=S)S
InChI
InChI=1S/C7H14N2S2/c1-8-3-2-4-9(6-5-8)7(10)11/h2-6H2,1H3,(H,10,11)
InChIKey
UMRORFKGYQPUGR-UHFFFAOYSA-N
Compound name
4-methyl-1,4-diazepane-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

190.05984 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06712 136.9
[M+Na]+ 213.04906 140.4
[M-H]- 189.05256 137.8
[M+NH4]+ 208.09366 152.8
[M+K]+ 229.02300 142.1
[M+H-H2O]+ 173.05710 129.5
[M+HCOO]- 235.05804 142.8
[M+CH3COO]- 249.07369 182.9
[M+Na-2H]- 211.03451 134.7
[M]+ 190.05929 131.2
[M]- 190.06039 131.2
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

patents stripe