CID 3781977

Ns00016794

Structural Information

Molecular Formula
C19H22N2O5S
SMILES
C1=CC=C(C=C1)C2=NN(C(S2)C(C(C(C(CO)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C19H22N2O5S/c22-11-14(23)15(24)16(25)17(26)19-21(13-9-5-2-6-10-13)20-18(27-19)12-7-3-1-4-8-12/h1-10,14-17,19,22-26H,11H2
InChIKey
VUQJKMSFHNJYKZ-UHFFFAOYSA-N
Compound name
1-(3,5-diphenyl-2H-1,3,4-thiadiazol-2-yl)pentane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.12494 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.132216 186.4
[M+Na]+ 413.114158 188.6
[M-H]- 389.117664 186.8
[M+NH4]+ 408.158763 193.0
[M+K]+ 429.088098 184.1
[M+H-H2O]+ 373.122200 178.8
[M+HCOO]- 435.123141 191.9
[M+CH3COO]- 449.138791 207.1
[M+Na-2H]- 411.099606 181.8
[M]+ 390.12439142 184.1
[M]- 390.12548858 184.1
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.