CID 66993

Pyrocatechol violet

Structural Information

Molecular Formula
C19H14O7S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
InChIKey
RRRCKIRSVQAAAS-UHFFFAOYSA-N
Compound name
4-[3-(3,4-dihydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

949
Patents

386.04602 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05330 183.0
[M+Na]+ 409.03524 194.2
[M-H]- 385.03874 191.0
[M+NH4]+ 404.07984 198.0
[M+K]+ 425.00918 190.1
[M+H-H2O]+ 369.04328 177.7
[M+HCOO]- 431.04422 196.0
[M+CH3COO]- 445.05987 194.0
[M+Na-2H]- 407.02069 187.4
[M]+ 386.04547 187.8
[M]- 386.04657 187.8
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