CID 11737574

4-nitro-benzoic acid (allylsulfanyl-amino-methylene)-hydrazide

Structural Information

Molecular Formula
C11H12N4O3S
SMILES
C=CCS/C(=N/NC(=O)C1=CC=C(C=C1)[N+](=O)[O-])/N
InChI
InChI=1S/C11H12N4O3S/c1-2-7-19-11(12)14-13-10(16)8-3-5-9(6-4-8)15(17)18/h2-6H,1,7H2,(H2,12,14)(H,13,16)
InChIKey
MBVLVCVDFSPODH-UHFFFAOYSA-N
Compound name
prop-2-enyl N'-[(4-nitrobenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.06302 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07030 158.8
[M+Na]+ 303.05224 162.5
[M-H]- 279.05574 162.6
[M+NH4]+ 298.09684 173.1
[M+K]+ 319.02618 155.0
[M+H-H2O]+ 263.06028 155.1
[M+HCOO]- 325.06122 180.5
[M+CH3COO]- 339.07687 198.7
[M+Na-2H]- 301.03769 162.1
[M]+ 280.06247 156.1
[M]- 280.06357 156.1
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.