CID 121756

1,1'-(isopropylidenebis(p-phenyleneoxy))bis(3-mercaptopropan-2-ol)

Structural Information

Molecular Formula
C21H28O4S2
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CS)O)C2=CC=C(C=C2)OCC(CS)O
InChI
InChI=1S/C21H28O4S2/c1-21(2,15-3-7-19(8-4-15)24-11-17(22)13-26)16-5-9-20(10-6-16)25-12-18(23)14-27/h3-10,17-18,22-23,26-27H,11-14H2,1-2H3
InChIKey
OLPTYESEXWLOCS-UHFFFAOYSA-N
Compound name
1-[4-[2-[4-(2-hydroxy-3-sulfanylpropoxy)phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

408.1429 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15018 194.7
[M+Na]+ 431.13212 197.8
[M-H]- 407.13562 197.0
[M+NH4]+ 426.17672 204.3
[M+K]+ 447.10606 192.3
[M+H-H2O]+ 391.14016 186.9
[M+HCOO]- 453.14110 200.3
[M+CH3COO]- 467.15675 218.0
[M+Na-2H]- 429.11757 192.4
[M]+ 408.14235 200.1
[M]- 408.14345 200.1
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