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]+ 235.22025 148.4
[M+Na]+ 257.20219 153.0
[M-H]- 233.20569 151.4
[M+NH4]+ 252.24679 167.7
[M+K]+ 273.17613 141.6
[M+H-H2O]+ 217.21023 148.2
[M+HCOO]- 279.21117 165.7
[M+CH3COO]- 293.22682 193.1
[M+Na-2H]- 255.18764 157.2
[M]+ 234.21242 151.1
[M]- 234.21352 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.