CID 50603

2-(7-oxo-7h-benz(de)anthracen-3-ylthio)acetic acid

Structural Information

Molecular Formula
C19H12O3S
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)SCC(=O)O)C=CC=C4C2=O
InChI
InChI=1S/C19H12O3S/c20-17(21)10-23-16-9-8-12-11-4-1-2-5-13(11)19(22)15-7-3-6-14(16)18(12)15/h1-9H,10H2,(H,20,21)
InChIKey
QQRGUQLAJOQLIW-UHFFFAOYSA-N
Compound name
2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

320.05072 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05800 168.9
[M+Na]+ 343.03994 177.7
[M-H]- 319.04344 173.1
[M+NH4]+ 338.08454 186.3
[M+K]+ 359.01388 171.8
[M+H-H2O]+ 303.04798 162.0
[M+HCOO]- 365.04892 181.3
[M+CH3COO]- 379.06457 179.7
[M+Na-2H]- 341.02539 174.6
[M]+ 320.05017 173.4
[M]- 320.05127 173.4
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