CID 5355465

Nsc37381

Structural Information

Molecular Formula
C16H21N5O2S
SMILES
CCCCC/C(=N\NC(=O)C1=CC=NC=C1)/CC2C(=O)NC(=S)N2
InChI
InChI=1S/C16H21N5O2S/c1-2-3-4-5-12(10-13-15(23)19-16(24)18-13)20-21-14(22)11-6-8-17-9-7-11/h6-9,13H,2-5,10H2,1H3,(H,21,22)(H2,18,19,23,24)/b20-12+
InChIKey
XCTKVSMFNAGWLC-UDWIEESQSA-N
Compound name
N-[(E)-1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)heptan-2-ylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1416 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14888 182.2
[M+Na]+ 370.13082 186.2
[M-H]- 346.13432 182.9
[M+NH4]+ 365.17542 192.0
[M+K]+ 386.10476 180.0
[M+H-H2O]+ 330.13886 172.9
[M+HCOO]- 392.13980 194.6
[M+CH3COO]- 406.15545 211.6
[M+Na-2H]- 368.11627 179.5
[M]+ 347.14105 180.0
[M]- 347.14215 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

literature stripe

Patent stripe

No patent data available for this compound.