CID 391391

Nsc690564

Structural Information

Molecular Formula
C21H13ClO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=C3C(=CC=C2)C(=O)C4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C21H13ClO4S/c22-13-8-9-14-17(10-13)26-20-12(4-3-6-16(20)19(14)23)11-27-18-7-2-1-5-15(18)21(24)25/h1-10H,11H2,(H,24,25)
InChIKey
OOBWNFRYKOCLJW-UHFFFAOYSA-N
Compound name
2-[(6-chloro-9-oxoxanthen-4-yl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0223 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02958 186.4
[M+Na]+ 419.01152 198.3
[M-H]- 395.01502 195.4
[M+NH4]+ 414.05612 199.4
[M+K]+ 434.98546 192.3
[M+H-H2O]+ 379.01956 179.3
[M+HCOO]- 441.02050 197.6
[M+CH3COO]- 455.03615 197.7
[M+Na-2H]- 416.99697 191.2
[M]+ 396.02175 195.9
[M]- 396.02285 195.9
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.