CID 212514

24394-55-6

Structural Information

Molecular Formula
C16H15NO2S
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C(C2=O)(O)SCCN
InChI
InChI=1S/C16H15NO2S/c17-9-10-20-16(19)14-8-4-3-6-12(14)11-5-1-2-7-13(11)15(16)18/h1-8,19H,9-10,17H2
InChIKey
HZKDTFXQZYFOOS-UHFFFAOYSA-N
Compound name
10-(2-aminoethylsulfanyl)-10-hydroxyphenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

285.08234 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 160.8
[M+Na]+ 308.07156 169.6
[M-H]- 284.07506 164.3
[M+NH4]+ 303.11616 180.2
[M+K]+ 324.04550 163.6
[M+H-H2O]+ 268.07960 154.7
[M+HCOO]- 330.08054 175.6
[M+CH3COO]- 344.09619 172.1
[M+Na-2H]- 306.05701 166.9
[M]+ 285.08179 162.0
[M]- 285.08289 162.0
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

patents stripe