CID 3050986

2-(2-bornylamino)ethanethiol hydrogen sulfate (ester)

Structural Information

Molecular Formula
C12H23NO3S2
SMILES
CC1(C2CCC1([C@H](C2)NCCOS(=O)(=S)O)C)C
InChI
InChI=1S/C12H23NO3S2/c1-11(2)9-4-5-12(11,3)10(8-9)13-6-7-16-18(14,15)17/h9-10,13H,4-8H2,1-3H3,(H,14,15,17)/t9?,10-,12?/m0/s1
InChIKey
QFULKFPGMLEQAZ-YZRBJQDESA-N
Compound name
(2S)-N-(2-hydroxysulfonothioyloxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.11194 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11922 164.8
[M+Na]+ 316.10116 172.2
[M-H]- 292.10466 165.2
[M+NH4]+ 311.14576 189.0
[M+K]+ 332.07510 168.5
[M+H-H2O]+ 276.10920 163.7
[M+HCOO]- 338.11014 173.1
[M+CH3COO]- 352.12579 197.5
[M+Na-2H]- 314.08661 168.3
[M]+ 293.11139 169.4
[M]- 293.11249 169.4
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.