CID 57618

2,3-bis(sulfanyl)propyl 4-methoxybenzoate

Structural Information

Molecular Formula
C11H14O3S2
SMILES
COC1=CC=C(C=C1)C(=O)OCC(CS)S
InChI
InChI=1S/C11H14O3S2/c1-13-9-4-2-8(3-5-9)11(12)14-6-10(16)7-15/h2-5,10,15-16H,6-7H2,1H3
InChIKey
VBUREHHXKCMQJR-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.03842 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04570 154.3
[M+Na]+ 281.02764 161.0
[M-H]- 257.03114 157.5
[M+NH4]+ 276.07224 171.7
[M+K]+ 297.00158 157.8
[M+H-H2O]+ 241.03568 147.9
[M+HCOO]- 303.03662 165.7
[M+CH3COO]- 317.05227 193.1
[M+Na-2H]- 279.01309 153.4
[M]+ 258.03787 160.3
[M]- 258.03897 160.3
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

patents stripe