CID 197753

P-(2,3-di(2-bromoethylthio)-n-propyloxy)benzoic acid

Structural Information

Molecular Formula
C14H18Br2O3S2
SMILES
C1=CC(=CC=C1C(=O)O)OCC(CSCCBr)SCCBr
InChI
InChI=1S/C14H18Br2O3S2/c15-5-7-20-10-13(21-8-6-16)9-19-12-3-1-11(2-4-12)14(17)18/h1-4,13H,5-10H2,(H,17,18)
InChIKey
GZIOLGZURVYNJA-UHFFFAOYSA-N
Compound name
4-[2,3-bis(2-bromoethylsulfanyl)propoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.9064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.91368 150.1
[M+Na]+ 478.89562 158.8
[M-H]- 454.89912 154.8
[M+NH4]+ 473.94022 164.4
[M+K]+ 494.86956 140.7
[M+H-H2O]+ 438.90366 157.4
[M+HCOO]- 500.90460 155.3
[M+CH3COO]- 514.92025 221.1
[M+Na-2H]- 476.88107 152.9
[M]+ 455.90585 187.7
[M]- 455.90695 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.