CID 362640

Nsc626826

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
C1=CC=C(C=C1)C2=NN(C(S2)C(C(C(CO)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H20N2O4S/c21-11-14(22)15(23)16(24)18-20(13-9-5-2-6-10-13)19-17(25-18)12-7-3-1-4-8-12/h1-10,14-16,18,21-24H,11H2
InChIKey
SQMQFRFGCSHRSM-UHFFFAOYSA-N
Compound name
1-(3,5-diphenyl-2H-1,3,4-thiadiazol-2-yl)butane-1,2,3,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.11438 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12166 180.6
[M+Na]+ 383.10360 184.4
[M-H]- 359.10710 182.5
[M+NH4]+ 378.14820 189.3
[M+K]+ 399.07754 179.3
[M+H-H2O]+ 343.11164 172.7
[M+HCOO]- 405.11258 188.7
[M+CH3COO]- 419.12823 203.0
[M+Na-2H]- 381.08905 177.3
[M]+ 360.11383 178.8
[M]- 360.11493 178.8
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.