CID 449369

Hib

Structural Information

Molecular Formula
C10H11IO4S
SMILES
CC1=C(C(=C(C(=C1I)O)OC)OC)C(=O)S
InChI
InChI=1S/C10H11IO4S/c1-4-5(10(13)16)8(14-2)9(15-3)7(12)6(4)11/h12H,1-3H3,(H,13,16)
InChIKey
SQTFQUZVOOSFCE-UHFFFAOYSA-N
Compound name
4-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.9423 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.94958 161.0
[M+Na]+ 376.93152 163.8
[M-H]- 352.93502 157.6
[M+NH4]+ 371.97612 174.2
[M+K]+ 392.90546 167.5
[M+H-H2O]+ 336.93956 151.9
[M+HCOO]- 398.94050 173.1
[M+CH3COO]- 412.95615 200.4
[M+Na-2H]- 374.91697 148.4
[M]+ 353.94175 164.9
[M]- 353.94285 164.9
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.