CID 458332

2-(5-sulfo-1h-phenalen-1-yl)acetic acid

Structural Information

Molecular Formula
C15H12O5S
SMILES
C1=CC2=CC(=CC3=C2C(=C1)C(C=C3)CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H12O5S/c16-14(17)8-9-4-5-11-7-12(21(18,19)20)6-10-2-1-3-13(9)15(10)11/h1-7,9H,8H2,(H,16,17)(H,18,19,20)
InChIKey
UTPQKVYUDXTDDS-UHFFFAOYSA-N
Compound name
2-(5-sulfo-1H-phenalen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.04056 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04784 164.1
[M+Na]+ 327.02978 172.2
[M-H]- 303.03328 166.2
[M+NH4]+ 322.07438 180.3
[M+K]+ 343.00372 168.0
[M+H-H2O]+ 287.03782 158.6
[M+HCOO]- 349.03876 175.6
[M+CH3COO]- 363.05441 198.1
[M+Na-2H]- 325.01523 170.2
[M]+ 304.04001 168.1
[M]- 304.04111 168.1
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.