CID 113669

63679-98-1

Structural Information

Molecular Formula
C8H17N3S
SMILES
CC(C=C)N(C)C(=N)SCCN
InChI
InChI=1S/C8H17N3S/c1-4-7(2)11(3)8(10)12-6-5-9/h4,7,10H,1,5-6,9H2,2-3H3
InChIKey
GRZWPBZVHLAWEI-UHFFFAOYSA-N
Compound name
2-aminoethyl N-but-3-en-2-yl-N-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.11432 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.12160 145.2
[M+Na]+ 210.10354 149.2
[M-H]- 186.10704 145.9
[M+NH4]+ 205.14814 164.6
[M+K]+ 226.07748 147.7
[M+H-H2O]+ 170.11158 138.4
[M+HCOO]- 232.11252 163.5
[M+CH3COO]- 246.12817 193.0
[M+Na-2H]- 208.08899 144.4
[M]+ 187.11377 144.0
[M]- 187.11487 144.0
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.