CID 113661

63679-90-3

Structural Information

Molecular Formula
C10H21N3OS
SMILES
CCCCCC(CCN)C(=O)SC(=N)N
InChI
InChI=1S/C10H21N3OS/c1-2-3-4-5-8(6-7-11)9(14)15-10(12)13/h8H,2-7,11H2,1H3,(H3,12,13)
InChIKey
WXRGBZXJGIFAIL-UHFFFAOYSA-N
Compound name
S-carbamimidoyl 2-(2-aminoethyl)heptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.14053 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14781 156.9
[M+Na]+ 254.12975 159.5
[M-H]- 230.13325 155.2
[M+NH4]+ 249.17435 173.5
[M+K]+ 270.10369 156.8
[M+H-H2O]+ 214.13779 149.8
[M+HCOO]- 276.13873 172.8
[M+CH3COO]- 290.15438 198.0
[M+Na-2H]- 252.11520 153.8
[M]+ 231.13998 154.9
[M]- 231.14108 154.9
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.