CID 113663

63679-92-5

Structural Information

Molecular Formula
C9H19N3OS
SMILES
CCCCC(CCN)C(=O)SC(=N)N
InChI
InChI=1S/C9H19N3OS/c1-2-3-4-7(5-6-10)8(13)14-9(11)12/h7H,2-6,10H2,1H3,(H3,11,12)
InChIKey
IJPZUBGMBMZNFB-UHFFFAOYSA-N
Compound name
S-carbamimidoyl 2-(2-aminoethyl)hexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.12488 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.13216 152.6
[M+Na]+ 240.11410 155.6
[M-H]- 216.11760 151.1
[M+NH4]+ 235.15870 169.7
[M+K]+ 256.08804 153.1
[M+H-H2O]+ 200.12214 145.7
[M+HCOO]- 262.12308 168.8
[M+CH3COO]- 276.13873 195.0
[M+Na-2H]- 238.09955 150.0
[M]+ 217.12433 150.2
[M]- 217.12543 150.2
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.