CID 9574716

N-[4-[(e)-(carbamothioylhydrazono)methyl]-2-nitro-phenyl]acetamide

Structural Information

Molecular Formula
C10H11N5O3S
SMILES
CC(=O)NC1=C(C=C(C=C1)/C=N/NC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C10H11N5O3S/c1-6(16)13-8-3-2-7(4-9(8)15(17)18)5-12-14-10(11)19/h2-5H,1H3,(H,13,16)(H3,11,14,19)/b12-5+
InChIKey
PYHXMQOMDZETRO-LFYBBSHMSA-N
Compound name
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.05826 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06554 156.2
[M+Na]+ 304.04748 160.2
[M-H]- 280.05098 160.3
[M+NH4]+ 299.09208 170.3
[M+K]+ 320.02142 152.9
[M+H-H2O]+ 264.05552 152.3
[M+HCOO]- 326.05646 179.0
[M+CH3COO]- 340.07211 202.0
[M+Na-2H]- 302.03293 160.1
[M]+ 281.05771 152.7
[M]- 281.05881 152.7
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.