CID 44429544

Chembl391862

Structural Information

Molecular Formula
C18H16ClN11O4S3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NC(=O)CCl
InChI
InChI=1S/C18H16ClN11O4S3/c19-6-14(31)22-16-21-10(7-36-16)5-12-23-26-18(37-8-13-24-25-17(35)28(13)20)29(12)27-15(32)9-2-1-3-11(4-9)30(33)34/h1-4,7H,5-6,8,20H2,(H,25,35)(H,27,32)(H,21,22,31)
InChIKey
JGIFNLXMKPKESS-UHFFFAOYSA-N
Compound name
N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.02374 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.03102 209.8
[M+Na]+ 604.01296 216.8
[M-H]- 580.01646 216.2
[M+NH4]+ 599.05756 209.8
[M+K]+ 619.98690 204.3
[M+H-H2O]+ 564.02100 208.3
[M+HCOO]- 626.02194 212.2
[M+CH3COO]- 640.03759 241.0
[M+Na-2H]- 601.99841 211.9
[M]+ 581.02319 210.7
[M]- 581.02429 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.