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]+ 248.04097 151.1
[M+Na]+ 270.02291 157.6
[M-H]- 246.02641 152.6
[M+NH4]+ 265.06751 167.6
[M+K]+ 285.99685 152.3
[M+H-H2O]+ 230.03095 144.8
[M+HCOO]- 292.03189 163.4
[M+CH3COO]- 306.04754 187.0
[M+Na-2H]- 268.00836 154.7
[M]+ 247.03314 153.3
[M]- 247.03424 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.