CID 365535

Nsc633232

Structural Information

Molecular Formula
C18H18O4S2
SMILES
CC1=CC(=C(C(=C1)SSC2=CC(=CC(=C2C(=O)O)C)C)C(=O)O)C
InChI
InChI=1S/C18H18O4S2/c1-9-5-11(3)15(17(19)20)13(7-9)23-24-14-8-10(2)6-12(4)16(14)18(21)22/h5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKey
FHCLOEXCMXHLHW-UHFFFAOYSA-N
Compound name
2-[(2-carboxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.06464 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07192 177.7
[M+Na]+ 385.05386 185.5
[M-H]- 361.05736 181.9
[M+NH4]+ 380.09846 190.0
[M+K]+ 401.02780 179.0
[M+H-H2O]+ 345.06190 171.0
[M+HCOO]- 407.06284 185.7
[M+CH3COO]- 421.07849 212.7
[M+Na-2H]- 383.03931 173.2
[M]+ 362.06409 182.9
[M]- 362.06519 182.9
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

No patent data available for this compound.