CID 45370

Usaf a-12630

Structural Information

Molecular Formula
C13H21NS
SMILES
CCN(CC)CCSC1=CC=C(C=C1)C
InChI
InChI=1S/C13H21NS/c1-4-14(5-2)10-11-15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKey
BVLWBBFZDFCUGR-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(4-methylphenyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.13947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.14675 152.3
[M+Na]+ 246.12869 164.2
[M+NH4]+ 241.17329 162.0
[M+K]+ 262.10263 154.3
[M-H]- 222.13219 156.5
[M+Na-2H]- 244.11414 159.0
[M]+ 223.13892 155.8
[M]- 223.14002 155.8
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.