CID 9564164

Mls000557651

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]+ 367.08595 183.4
[M+Na]+ 389.06789 187.4
[M-H]- 365.07139 194.9
[M+NH4]+ 384.11249 194.7
[M+K]+ 405.04183 179.1
[M+H-H2O]+ 349.07593 178.2
[M+HCOO]- 411.07687 207.2
[M+CH3COO]- 425.09252 213.7
[M+Na-2H]- 387.05334 188.8
[M]+ 366.07812 182.5
[M]- 366.07922 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.