CID 330512

Nsc319447

Structural Information

Molecular Formula
C21H17NO3S
SMILES
COC1=CC2=C(C=C1CSC3=CC=CC=C3N)C(=O)C4=CC=CC=C4O2
InChI
InChI=1S/C21H17NO3S/c1-24-18-11-19-15(21(23)14-6-2-4-8-17(14)25-19)10-13(18)12-26-20-9-5-3-7-16(20)22/h2-11H,12,22H2,1H3
InChIKey
VMGAYMORJUGJIC-UHFFFAOYSA-N
Compound name
2-[(2-aminophenyl)sulfanylmethyl]-3-methoxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.09293 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10021 183.3
[M+Na]+ 386.08215 194.4
[M-H]- 362.08565 192.9
[M+NH4]+ 381.12675 197.0
[M+K]+ 402.05609 189.1
[M+H-H2O]+ 346.09019 174.5
[M+HCOO]- 408.09113 201.4
[M+CH3COO]- 422.10678 195.0
[M+Na-2H]- 384.06760 189.2
[M]+ 363.09238 190.2
[M]- 363.09348 190.2
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.