CID 45779

As-7277

Structural Information

Molecular Formula
C12H30N2S
SMILES
CC[N+](C)(CC)CCSCC[N+](C)(C)C
InChI
InChI=1S/C12H30N2S/c1-7-14(6,8-2)10-12-15-11-9-13(3,4)5/h7-12H2,1-6H3/q+2
InChIKey
NBMXPFUYYAERMF-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-[2-(trimethylazaniumyl)ethylsulfanyl]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.21297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.220246 148.4
[M+Na]+ 257.202188 153.0
[M-H]- 233.205694 151.4
[M+NH4]+ 252.246793 167.7
[M+K]+ 273.176128 141.6
[M+H-H2O]+ 217.210230 148.2
[M+HCOO]- 279.211171 165.7
[M+CH3COO]- 293.226821 193.1
[M+Na-2H]- 255.187636 157.2
[M]+ 234.21242142 151.1
[M]- 234.21351858 151.1
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.