CID 361223

Nsc624181

Structural Information

Molecular Formula
C13H10Cl2O3S
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)Cl)S(=O)O
InChI
InChI=1S/C13H10Cl2O3S/c14-10-6-11(15)13(12(7-10)19(16)17)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKey
XYYQTTBHYGODQZ-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-phenylmethoxybenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.97278 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98006 160.2
[M+Na]+ 338.96200 170.4
[M-H]- 314.96550 166.1
[M+NH4]+ 334.00660 176.3
[M+K]+ 354.93594 163.9
[M+H-H2O]+ 298.97004 155.7
[M+HCOO]- 360.97098 168.7
[M+CH3COO]- 374.98663 198.1
[M+Na-2H]- 336.94745 161.6
[M]+ 315.97223 166.9
[M]- 315.97333 166.9
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.