CID 3072135

Brn 5348645

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
C1[C@H]([C@@H](C2=CC=CC=C21)NC(=S)NC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C17H16N2O2S/c20-14-10-12-8-4-5-9-13(12)15(14)18-17(22)19-16(21)11-6-2-1-3-7-11/h1-9,14-15,20H,10H2,(H2,18,19,21,22)/t14-,15-/m1/s1
InChIKey
HJQASKJLEFCBSD-HUUCEWRRSA-N
Compound name
N-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 170.5
[M+Na]+ 335.08248 176.1
[M-H]- 311.08598 176.6
[M+NH4]+ 330.12708 187.0
[M+K]+ 351.05642 170.6
[M+H-H2O]+ 295.09052 163.8
[M+HCOO]- 357.09146 187.3
[M+CH3COO]- 371.10711 180.8
[M+Na-2H]- 333.06793 171.6
[M]+ 312.09271 169.0
[M]- 312.09381 169.0
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.