CID 169544287

119401-94-4

Structural Information

Molecular Formula
C17H13N3O2S
SMILES
C1=CC=C(C=C1)N(C(=S)N)N=CC2=COC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H13N3O2S/c18-17(23)20(13-6-2-1-3-7-13)19-10-12-11-22-15-9-5-4-8-14(15)16(12)21/h1-11H,(H2,18,23)
InChIKey
FICQLPYYFVILRH-UHFFFAOYSA-N
Compound name
1-[(4-oxochromen-3-yl)methylideneamino]-1-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.07285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08013 173.3
[M+Na]+ 346.06207 180.7
[M-H]- 322.06557 183.7
[M+NH4]+ 341.10667 187.5
[M+K]+ 362.03601 177.2
[M+H-H2O]+ 306.07011 164.3
[M+HCOO]- 368.07105 194.7
[M+CH3COO]- 382.08670 184.9
[M+Na-2H]- 344.04752 179.0
[M]+ 323.07230 175.7
[M]- 323.07340 175.7
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.