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]+ 411.126076 194.1
[M+Na]+ 433.108018 202.4
[M-H]- 409.111524 202.0
[M+NH4]+ 428.152623 204.0
[M+K]+ 449.081958 196.3
[M+H-H2O]+ 393.116060 186.2
[M+HCOO]- 455.117001 206.1
[M+CH3COO]- 469.132651 221.2
[M+Na-2H]- 431.093466 191.5
[M]+ 410.11825142 196.8
[M]- 410.11934858 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.