CID 135499153

Nsc640356

Structural Information

Molecular Formula
C17H16N4O3S
SMILES
C1=CC=C2C(=C1)C(OC2=O)C/C(=N\NC(=S)NN)/C3=CC=CC=C3O
InChI
InChI=1S/C17H16N4O3S/c18-19-17(25)21-20-13(12-7-3-4-8-14(12)22)9-15-10-5-1-2-6-11(10)16(23)24-15/h1-8,15,22H,9,18H2,(H2,19,21,25)/b20-13+
InChIKey
KUFFFEFHLALAHL-DEDYPNTBSA-N
Compound name
1-amino-3-[(E)-[1-(2-hydroxyphenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10158 180.3
[M+Na]+ 379.08352 185.4
[M-H]- 355.08702 187.9
[M+NH4]+ 374.12812 193.3
[M+K]+ 395.05746 181.6
[M+H-H2O]+ 339.09156 172.5
[M+HCOO]- 401.09250 199.2
[M+CH3COO]- 415.10815 220.2
[M+Na-2H]- 377.06897 182.5
[M]+ 356.09375 179.8
[M]- 356.09485 179.8
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.