CID 116028

Usaf in-817

Structural Information

Molecular Formula
C13H21NO2S2
SMILES
CCN(CC)CCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H21NO2S2/c1-4-14(5-2)10-11-17-18(15,16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKey
UHFARBRWDWBUCQ-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(4-methylphenyl)sulfonylsulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

287.10138 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10866 164.4
[M+Na]+ 310.09060 170.8
[M-H]- 286.09410 168.6
[M+NH4]+ 305.13520 181.1
[M+K]+ 326.06454 166.6
[M+H-H2O]+ 270.09864 157.3
[M+HCOO]- 332.09958 177.0
[M+CH3COO]- 346.11523 203.7
[M+Na-2H]- 308.07605 165.1
[M]+ 287.10083 170.2
[M]- 287.10193 170.2
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

patents stripe