CID 135409068

Nsc657575

Structural Information

Molecular Formula
C18H14N2O3S
SMILES
C1=CC=C(C=C1)CNC(=S)/N=C/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C18H14N2O3S/c21-16-13-8-4-5-9-15(13)23-17(22)14(16)11-20-18(24)19-10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,24)/b20-11+
InChIKey
VBYHINCHPKEAJW-RGVLZGJSSA-N
Compound name
(3E)-1-benzyl-3-[(4-hydroxy-2-oxochromen-3-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07978 176.4
[M+Na]+ 361.06172 184.5
[M-H]- 337.06522 184.9
[M+NH4]+ 356.10632 189.6
[M+K]+ 377.03566 179.6
[M+H-H2O]+ 321.06976 168.0
[M+HCOO]- 383.07070 195.5
[M+CH3COO]- 397.08635 212.0
[M+Na-2H]- 359.04717 181.8
[M]+ 338.07195 179.5
[M]- 338.07305 179.5
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.