CID 5825496

Nsc659513

Structural Information

Molecular Formula
C21H15N5O4S
SMILES
CC(=O)NC1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)N2/C=C(\C#N)/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H15N5O4S/c1-13(27)23-17-6-2-14(3-7-17)10-19-20(28)24-21(31)25(19)12-16(11-22)15-4-8-18(9-5-15)26(29)30/h2-10,12H,1H3,(H,23,27)(H,24,28,31)/b16-12+,19-10+
InChIKey
BAFFONQGIUKLDQ-ZPLLKZDASA-N
Compound name
N-[4-[(E)-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.08447 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09175 215.4
[M+Na]+ 456.07369 221.2
[M-H]- 432.07719 219.1
[M+NH4]+ 451.11829 220.6
[M+K]+ 472.04763 209.2
[M+H-H2O]+ 416.08173 203.1
[M+HCOO]- 478.08267 224.6
[M+CH3COO]- 492.09832 226.9
[M+Na-2H]- 454.05914 211.4
[M]+ 433.08392 205.2
[M]- 433.08502 205.2
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.