CID 44429498

Chembl234132

Structural Information

Molecular Formula
C17H17N9O5S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC(=O)NN
InChI
InChI=1S/C17H17N9O5S2/c1-9(27)19-16-20-11(7-32-16)6-13-22-23-17(33-8-14(28)21-18)25(13)24-15(29)10-3-2-4-12(5-10)26(30)31/h2-5,7H,6,8,18H2,1H3,(H,21,28)(H,24,29)(H,19,20,27)
InChIKey
QZHMDFRVBTYTGC-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.0794 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.08668 198.7
[M+Na]+ 514.06862 202.0
[M-H]- 490.07212 204.8
[M+NH4]+ 509.11322 202.1
[M+K]+ 530.04256 192.7
[M+H-H2O]+ 474.07666 193.6
[M+HCOO]- 536.07760 212.9
[M+CH3COO]- 550.09325 234.1
[M+Na-2H]- 512.05407 202.9
[M]+ 491.07885 199.0
[M]- 491.07995 199.0
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.