CID 135409096

Nsc657714

Structural Information

Molecular Formula
C17H11NO2S
SMILES
C1=CC=C(C=C1)C(=S)N=CC2=C(C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C17H11NO2S/c19-15-12-8-4-5-9-13(12)16(20)14(15)10-18-17(21)11-6-2-1-3-7-11/h1-10,19H
InChIKey
XYBIHHCCXRAIMB-UHFFFAOYSA-N
Compound name
N-[(1-hydroxy-3-oxoinden-2-yl)methylidene]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.05106 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05834 166.5
[M+Na]+ 316.04028 176.0
[M-H]- 292.04378 175.0
[M+NH4]+ 311.08488 185.3
[M+K]+ 332.01422 170.0
[M+H-H2O]+ 276.04832 160.0
[M+HCOO]- 338.04926 186.5
[M+CH3COO]- 352.06491 179.1
[M+Na-2H]- 314.02573 168.2
[M]+ 293.05051 169.2
[M]- 293.05161 169.2
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.