CID 119932

4,4'-thiobis[2-methylresorcinol]

Structural Information

Molecular Formula
C14H14O4S
SMILES
CC1=C(C=CC(=C1O)SC2=C(C(=C(C=C2)O)C)O)O
InChI
InChI=1S/C14H14O4S/c1-7-9(15)3-5-11(13(7)17)19-12-6-4-10(16)8(2)14(12)18/h3-6,15-18H,1-2H3
InChIKey
IQPFAEANKOAQPX-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-3-methylphenyl)sulfanyl-2-methylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

278.06128 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06856 159.1
[M+Na]+ 301.05050 168.7
[M-H]- 277.05400 161.9
[M+NH4]+ 296.09510 173.8
[M+K]+ 317.02444 162.9
[M+H-H2O]+ 261.05854 153.3
[M+HCOO]- 323.05948 172.9
[M+CH3COO]- 337.07513 191.8
[M+Na-2H]- 299.03595 158.6
[M]+ 278.06073 161.2
[M]- 278.06183 161.2
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

patents stripe