CID 1831125

327168-06-9

Structural Information

Molecular Formula
C16H16N8O2S5
SMILES
CCC1=NN=C(S1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=NN=C(S3)CC)C#N
InChI
InChI=1S/C16H16N8O2S5/c1-3-11-20-22-15(29-11)18-9(25)6-27-13-8(5-17)14(31-24-13)28-7-10(26)19-16-23-21-12(4-2)30-16/h3-4,6-7H2,1-2H3,(H,18,22,25)(H,19,23,26)
InChIKey
HFXORQIPXZCMCS-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.99997 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.00725 179.4
[M+Na]+ 534.98919 185.8
[M+NH4]+ 530.03379 181.4
[M+K]+ 550.96313 177.7
[M-H]- 510.99269 176.0
[M+Na-2H]- 532.97464 180.3
[M]+ 511.99942 180.0
[M]- 512.00052 180.0
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.