CID 385800

Nsc677194

Structural Information

Molecular Formula
C15H11N5O3S4
SMILES
CC1=CC(=O)N2C(=N1)SC(=N2)CSC3=NN=C(S3)SC4=C(C=CC(=C4)O)O
InChI
InChI=1S/C15H11N5O3S4/c1-7-4-12(23)20-13(16-7)26-11(19-20)6-24-14-17-18-15(27-14)25-10-5-8(21)2-3-9(10)22/h2-5,21-22H,6H2,1H3
InChIKey
NWPHHSVSOSBNFK-UHFFFAOYSA-N
Compound name
2-[[5-(2,5-dihydroxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.9745 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.98178 186.4
[M+Na]+ 459.96372 202.0
[M-H]- 435.96722 189.4
[M+NH4]+ 455.00832 195.2
[M+K]+ 475.93766 191.0
[M+H-H2O]+ 419.97176 184.0
[M+HCOO]- 481.97270 186.8
[M+CH3COO]- 495.98835 195.1
[M+Na-2H]- 457.94917 185.9
[M]+ 436.97395 191.6
[M]- 436.97505 191.6
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.