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]+ 218.132156 152.6
[M+Na]+ 240.114098 155.6
[M-H]- 216.117604 151.1
[M+NH4]+ 235.158703 169.7
[M+K]+ 256.088038 153.1
[M+H-H2O]+ 200.122140 145.7
[M+HCOO]- 262.123081 168.8
[M+CH3COO]- 276.138731 195.0
[M+Na-2H]- 238.099546 150.0
[M]+ 217.12433142 150.2
[M]- 217.12542858 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.