CID 135484937

Nsc673837

Structural Information

Molecular Formula
C12H16N4O3S
SMILES
CCN(CC)C(=S)N/N=C/C1=C(C=CC(=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H16N4O3S/c1-3-15(4-2)12(20)14-13-8-9-7-10(16(18)19)5-6-11(9)17/h5-8,17H,3-4H2,1-2H3,(H,14,20)/b13-8+
InChIKey
IQMMBBBHPAXETL-MDWZMJQESA-N
Compound name
1,1-diethyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10158 164.0
[M+Na]+ 319.08352 167.8
[M-H]- 295.08702 168.4
[M+NH4]+ 314.12812 178.3
[M+K]+ 335.05746 161.1
[M+H-H2O]+ 279.09156 160.2
[M+HCOO]- 341.09250 185.8
[M+CH3COO]- 355.10815 204.5
[M+Na-2H]- 317.06897 167.2
[M]+ 296.09375 163.8
[M]- 296.09485 163.8
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.