CID 210293

Brn 2990738

Structural Information

Molecular Formula
C16H31NO3S2
SMILES
C1CCC2CCC(C[C@@H]2C1)CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C16H31NO3S2/c18-22(19,21)20-12-11-17-10-4-3-5-14-8-9-15-6-1-2-7-16(15)13-14/h14-17H,1-13H2,(H,18,19,21)/t14?,15?,16-/m0/s1
InChIKey
QQYDMJPKLDCHMD-GPANFISMSA-N
Compound name
4-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.17453 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18181 177.6
[M+Na]+ 372.16375 178.1
[M-H]- 348.16725 176.8
[M+NH4]+ 367.20835 190.7
[M+K]+ 388.13769 172.5
[M+H-H2O]+ 332.17179 171.4
[M+HCOO]- 394.17273 180.7
[M+CH3COO]- 408.18838 208.3
[M+Na-2H]- 370.14920 177.9
[M]+ 349.17398 175.3
[M]- 349.17508 175.3
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.