CID 365534

Nsc633231

Structural Information

Molecular Formula
C16H14O4S2
SMILES
CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H14O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
VKTJWKGPIVTERS-UHFFFAOYSA-N
Compound name
2-[(2-carboxy-4-methylphenyl)disulfanyl]-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

334.03336 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04064 171.1
[M+Na]+ 357.02258 178.4
[M-H]- 333.02608 175.0
[M+NH4]+ 352.06718 184.0
[M+K]+ 372.99652 172.1
[M+H-H2O]+ 317.03062 164.4
[M+HCOO]- 379.03156 179.9
[M+CH3COO]- 393.04721 204.3
[M+Na-2H]- 355.00803 168.6
[M]+ 334.03281 174.8
[M]- 334.03391 174.8
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

patents stripe