CID 9564164

301157-29-9

Structural Information

Molecular Formula
C18H14N4O3S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O3S/c23-22(24)15-8-4-5-13(11-15)17-10-9-16(25-17)12-19-21-18(26)20-14-6-2-1-3-7-14/h1-12H,(H2,20,21,26)/b19-12+
InChIKey
CQAZDAVDFAYGFS-XDHOZWIPSA-N
Compound name
1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

366.07867 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.085946 183.4
[M+Na]+ 389.067888 187.4
[M-H]- 365.071394 194.9
[M+NH4]+ 384.112493 194.7
[M+K]+ 405.041828 179.1
[M+H-H2O]+ 349.075930 178.2
[M+HCOO]- 411.076871 207.2
[M+CH3COO]- 425.092521 213.7
[M+Na-2H]- 387.053336 188.8
[M]+ 366.07812142 182.5
[M]- 366.07921858 182.5
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.