CID 135484941

Nsc689530

Structural Information

Molecular Formula
C13H16N4O3S
SMILES
C1CCN(CC1)C(=S)N/N=C/C2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H16N4O3S/c18-12-5-4-11(17(19)20)8-10(12)9-14-15-13(21)16-6-2-1-3-7-16/h4-5,8-9,18H,1-3,6-7H2,(H,15,21)/b14-9+
InChIKey
VSBGCTLSYZTBDP-NTEUORMPSA-N
Compound name
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]piperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10158 165.1
[M+Na]+ 331.08352 167.6
[M-H]- 307.08702 169.3
[M+NH4]+ 326.12812 176.9
[M+K]+ 347.05746 159.2
[M+H-H2O]+ 291.09156 160.9
[M+HCOO]- 353.09250 181.5
[M+CH3COO]- 367.10815 198.8
[M+Na-2H]- 329.06897 168.7
[M]+ 308.09375 158.9
[M]- 308.09485 158.9
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.