CID 380129

Nsc665536

Structural Information

Molecular Formula
C17H16O4S2
SMILES
CC1=CC(=CC(=C1S)C(=O)O)CC2=CC(=C(C(=C2)C)S)C(=O)O
InChI
InChI=1S/C17H16O4S2/c1-8-3-10(6-12(14(8)22)16(18)19)5-11-4-9(2)15(23)13(7-11)17(20)21/h3-4,6-7,22-23H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
DJMBNRZJVMQUHC-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-5-methyl-4-sulfanylphenyl)methyl]-3-methyl-2-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.049 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05628 173.5
[M+Na]+ 371.03822 181.8
[M-H]- 347.04172 177.9
[M+NH4]+ 366.08282 186.3
[M+K]+ 387.01216 175.4
[M+H-H2O]+ 331.04626 166.9
[M+HCOO]- 393.04720 181.8
[M+CH3COO]- 407.06285 209.8
[M+Na-2H]- 369.02367 169.5
[M]+ 348.04845 178.4
[M]- 348.04955 178.4
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.