CID 45444

Usaf a-12616

Structural Information

Molecular Formula
C13H21NOS
SMILES
CCN(CC)CCSC1=CC=CC=C1OC
InChI
InChI=1S/C13H21NOS/c1-4-14(5-2)10-11-16-13-9-7-6-8-12(13)15-3/h6-9H,4-5,10-11H2,1-3H3
InChIKey
ZGBPSKUYXCCLAH-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(2-methoxyphenyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.13438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.14166 155.4
[M+Na]+ 262.12360 161.3
[M-H]- 238.12710 160.0
[M+NH4]+ 257.16820 174.2
[M+K]+ 278.09754 159.2
[M+H-H2O]+ 222.13164 148.2
[M+HCOO]- 284.13258 174.9
[M+CH3COO]- 298.14823 198.6
[M+Na-2H]- 260.10905 157.1
[M]+ 239.13383 161.2
[M]- 239.13493 161.2
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.