CID 361815

Nsc625132

Structural Information

Molecular Formula
C20H12Cl2O3
SMILES
C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)Cl)OC4=C2C=CC(=C4)Cl)C(=O)O
InChI
InChI=1S/C20H12Cl2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19H,(H,23,24)
InChIKey
DTERUGRHJMFTNE-UHFFFAOYSA-N
Compound name
2-(3,6-dichloro-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

370.01636 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.02364 180.4
[M+Na]+ 393.00558 191.2
[M-H]- 369.00908 187.9
[M+NH4]+ 388.05018 194.3
[M+K]+ 408.97952 184.9
[M+H-H2O]+ 353.01362 173.6
[M+HCOO]- 415.01456 188.5
[M+CH3COO]- 429.03021 191.2
[M+Na-2H]- 390.99103 184.6
[M]+ 370.01581 185.3
[M]- 370.01691 185.3
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