CID 226105

Nsc16211

Structural Information

Molecular Formula
C19H12O4S
SMILES
C1=CC=C2C(=C1)C3=C4C(=C(C=C3)S(=O)CC(=O)O)C=CC=C4C2=O
InChI
InChI=1S/C19H12O4S/c20-17(21)10-24(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
WUJCZHVABXHBKL-UHFFFAOYSA-N
Compound name
2-(7-oxobenzo[a]phenalen-3-yl)sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

336.04562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05290 171.5
[M+Na]+ 359.03484 179.8
[M-H]- 335.03834 175.6
[M+NH4]+ 354.07944 187.9
[M+K]+ 375.00878 174.7
[M+H-H2O]+ 319.04288 164.7
[M+HCOO]- 381.04382 183.1
[M+CH3COO]- 395.05947 182.0
[M+Na-2H]- 357.02029 176.4
[M]+ 336.04507 176.2
[M]- 336.04617 176.2
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.