CID 70367

Ethanethiol, 2-benzylamino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C9H13NO3S2
SMILES
C1=CC=C(C=C1)CNCCSS(=O)(=O)O
InChI
InChI=1S/C9H13NO3S2/c11-15(12,13)14-7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
InChIKey
BDWRWXCLAKVGMM-UHFFFAOYSA-N
Compound name
(2-sulfosulfanylethylamino)methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03369 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.040966 151.1
[M+Na]+ 270.022908 157.6
[M-H]- 246.026414 152.6
[M+NH4]+ 265.067513 167.6
[M+K]+ 285.996848 152.3
[M+H-H2O]+ 230.030950 144.8
[M+HCOO]- 292.031891 163.4
[M+CH3COO]- 306.047541 187.0
[M+Na-2H]- 268.008356 154.7
[M]+ 247.03314142 153.3
[M]- 247.03423858 153.3
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.