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]+ 361.121656 180.6
[M+Na]+ 383.103598 184.4
[M-H]- 359.107104 182.5
[M+NH4]+ 378.148203 189.3
[M+K]+ 399.077538 179.3
[M+H-H2O]+ 343.111640 172.7
[M+HCOO]- 405.112581 188.7
[M+CH3COO]- 419.128231 203.0
[M+Na-2H]- 381.089046 177.3
[M]+ 360.11383142 178.8
[M]- 360.11492858 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.