CID 391122

Nsc689740

Structural Information

Molecular Formula
C14H13N5O4S2
SMILES
CC1=C(NC(=C1C2=NN(C(=S)O2)C(=O)C)C)C3=NN(C(=S)O3)C(=O)C
InChI
InChI=1S/C14H13N5O4S2/c1-5-9(11-16-18(7(3)20)13(24)22-11)6(2)15-10(5)12-17-19(8(4)21)14(25)23-12/h15H,1-4H3
InChIKey
KFVLIEGXECCRBD-UHFFFAOYSA-N
Compound name
1-[5-[5-(4-acetyl-5-sulfanylidene-1,3,4-oxadiazol-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0409 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04818 185.7
[M+Na]+ 402.03012 201.4
[M-H]- 378.03362 193.9
[M+NH4]+ 397.07472 195.8
[M+K]+ 418.00406 197.5
[M+H-H2O]+ 362.03816 182.1
[M+HCOO]- 424.03910 195.8
[M+CH3COO]- 438.05475 197.5
[M+Na-2H]- 400.01557 176.8
[M]+ 379.04035 195.6
[M]- 379.04145 195.6
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.