CID 9568097

Nsc 16876

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSCC(=O)N/N=C/C2=CC=CC=C2
InChI
InChI=1S/C18H18N4O2S/c23-17(21-19-11-15-7-3-1-4-8-15)13-25-14-18(24)22-20-12-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11+,20-12+
InChIKey
KXBZBEIHDZTADD-AYKLPDECSA-N
Compound name
N-[(E)-benzylideneamino]-2-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11505 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 182.2
[M+Na]+ 377.10427 185.1
[M-H]- 353.10777 190.2
[M+NH4]+ 372.14887 194.6
[M+K]+ 393.07821 180.5
[M+H-H2O]+ 337.11231 171.8
[M+HCOO]- 399.11325 205.9
[M+CH3COO]- 413.12890 222.6
[M+Na-2H]- 375.08972 186.3
[M]+ 354.11450 183.9
[M]- 354.11560 183.9
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.