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 214.9
[M+Na]+ 534.98919 226.7
[M-H]- 510.99269 217.3
[M+NH4]+ 530.03379 220.7
[M+K]+ 550.96313 219.4
[M+H-H2O]+ 494.99723 204.8
[M+HCOO]- 556.99817 209.8
[M+CH3COO]- 571.01382 219.0
[M+Na-2H]- 532.97464 212.0
[M]+ 511.99942 212.0
[M]- 512.00052 212.0
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.