CID 438070

Phenolsulfonephthalein sodium

Structural Information

Molecular Formula
C19H14O5S
SMILES
C1=CC=C(C(=C1)C(=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24/h1-12,20H,(H,22,23,24)
InChIKey
NUKDWKHUQCAPFT-UHFFFAOYSA-N
Compound name
2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

65
Patents

354.05618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06346 179.3
[M+Na]+ 377.04540 186.3
[M-H]- 353.04890 186.6
[M+NH4]+ 372.09000 190.5
[M+K]+ 393.01934 180.4
[M+H-H2O]+ 337.05344 171.5
[M+HCOO]- 399.05438 193.0
[M+CH3COO]- 413.07003 204.0
[M+Na-2H]- 375.03085 181.0
[M]+ 354.05563 178.9
[M]- 354.05673 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe