CID 45368

63918-09-2

Structural Information

Molecular Formula
C13H21NS
SMILES
CCN(CC)CCSC1=CC=CC=C1C
InChI
InChI=1S/C13H21NS/c1-4-14(5-2)10-11-15-13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3
InChIKey
NUBSVZKBUCRIBZ-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(2-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 151.6
[M+Na]+ 246.12869 157.7
[M-H]- 222.13219 156.3
[M+NH4]+ 241.17329 171.2
[M+K]+ 262.10263 155.1
[M+H-H2O]+ 206.13673 144.7
[M+HCOO]- 268.13767 170.9
[M+CH3COO]- 282.15332 196.7
[M+Na-2H]- 244.11414 153.3
[M]+ 223.13892 156.0
[M]- 223.14002 156.0
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.