CID 474239

2,3-disulfanylpropyl 4-(trimethylamino)benzoate

Structural Information

Molecular Formula
C13H20NO2S2
SMILES
C[N+](C)(C)C1=CC=C(C=C1)C(=O)OCC(CS)S
InChI
InChI=1S/C13H19NO2S2/c1-14(2,3)11-6-4-10(5-7-11)13(15)16-8-12(18)9-17/h4-7,12H,8-9H2,1-3H3,(H-,17,18)/p+1
InChIKey
XBACXQMQFKTSTC-UHFFFAOYSA-O
Compound name
[4-[2,3-bis(sulfanyl)propoxycarbonyl]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09354 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10082 159.1
[M+Na]+ 309.08276 164.6
[M-H]- 285.08626 163.6
[M+NH4]+ 304.12736 175.7
[M+K]+ 325.05670 156.0
[M+H-H2O]+ 269.09080 154.9
[M+HCOO]- 331.09174 170.1
[M+CH3COO]- 345.10739 197.8
[M+Na-2H]- 307.06821 161.6
[M]+ 286.09299 162.6
[M]- 286.09409 162.6
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.