CID 3060445

78128-72-0

Structural Information

Molecular Formula
C12H17NO3S2
SMILES
C1[C@H]([C@@H]1C2=CC=CC=C2)CNCCSS(=O)(=O)O
InChI
InChI=1S/C12H17NO3S2/c14-18(15,16)17-7-6-13-9-11-8-12(11)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,14,15,16)/t11-,12-/m0/s1
InChIKey
OIZXEQZVPGEQNG-RYUDHWBXSA-N
Compound name
[(1R,2R)-2-[(2-sulfosulfanylethylamino)methyl]cyclopropyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.06497 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07225 153.2
[M+Na]+ 310.05419 160.6
[M-H]- 286.05769 158.2
[M+NH4]+ 305.09879 163.7
[M+K]+ 326.02813 154.2
[M+H-H2O]+ 270.06223 146.3
[M+HCOO]- 332.06317 165.6
[M+CH3COO]- 346.07882 198.2
[M+Na-2H]- 308.03964 156.3
[M]+ 287.06442 158.0
[M]- 287.06552 158.0
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.