CID 3006115

Ethyl {2-[({[(2-isonicotinoylhydrazino)carbonothioyl]thio}acetyl)amino]-1,3-thiazol-4-yl}acetate

Structural Information

Molecular Formula
C16H17N5O4S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C16H17N5O4S3/c1-2-25-13(23)7-11-8-27-15(18-11)19-12(22)9-28-16(26)21-20-14(24)10-3-5-17-6-4-10/h3-6,8H,2,7,9H2,1H3,(H,20,24)(H,21,26)(H,18,19,22)
InChIKey
MOUIEDNFOKOPTN-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-[(pyridine-4-carbonylamino)carbamothioylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.04428 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05156 196.0
[M+Na]+ 462.03350 199.4
[M-H]- 438.03700 198.1
[M+NH4]+ 457.07810 203.5
[M+K]+ 478.00744 192.3
[M+H-H2O]+ 422.04154 187.6
[M+HCOO]- 484.04248 201.5
[M+CH3COO]- 498.05813 226.1
[M+Na-2H]- 460.01895 195.5
[M]+ 439.04373 197.9
[M]- 439.04483 197.9
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.