CID 5969991

303136-70-1

Structural Information

Molecular Formula
C23H22O5S
SMILES
CC1=CC(=C(C=C1O)C)/C(=C\2/C=C(C(=O)C=C2C)C)/C3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28/h5-12,24H,1-4H3,(H,26,27,28)/b23-19-
InChIKey
WRRLLJYTSAASLP-NMWGTECJSA-N
Compound name
2-[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1188 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12608 194.1
[M+Na]+ 433.10802 202.4
[M-H]- 409.11152 202.0
[M+NH4]+ 428.15262 204.0
[M+K]+ 449.08196 196.3
[M+H-H2O]+ 393.11606 186.2
[M+HCOO]- 455.11700 206.1
[M+CH3COO]- 469.13265 221.2
[M+Na-2H]- 431.09347 191.5
[M]+ 410.11825 196.8
[M]- 410.11935 196.8
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

No patent data available for this compound.