CID 207025

29053-32-5

Structural Information

Molecular Formula
C9H18N2S2
SMILES
CC(C)N1CCCN(CC1)C(=S)S
InChI
InChI=1S/C9H18N2S2/c1-8(2)10-4-3-5-11(7-6-10)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKey
WWBSVJOZUHDUAG-UHFFFAOYSA-N
Compound name
4-propan-2-yl-1,4-diazepane-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.09114 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09842 143.9
[M+Na]+ 241.08036 146.3
[M-H]- 217.08386 144.5
[M+NH4]+ 236.12496 158.7
[M+K]+ 257.05430 148.1
[M+H-H2O]+ 201.08840 136.3
[M+HCOO]- 263.08934 148.2
[M+CH3COO]- 277.10499 189.2
[M+Na-2H]- 239.06581 140.1
[M]+ 218.09059 138.4
[M]- 218.09169 138.4
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.