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]+ 313.100536 170.5
[M+Na]+ 335.082478 176.1
[M-H]- 311.085984 176.6
[M+NH4]+ 330.127083 187.0
[M+K]+ 351.056418 170.6
[M+H-H2O]+ 295.090520 163.8
[M+HCOO]- 357.091461 187.3
[M+CH3COO]- 371.107111 180.8
[M+Na-2H]- 333.067926 171.6
[M]+ 312.09271142 169.0
[M]- 312.09380858 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.