CID 90657945

2,5-dichlorotoluene dihydrodiol

Structural Information

Molecular Formula
C7H8Cl2O2
SMILES
CC1=C([C@@H]([C@@H](C(=C1)Cl)O)O)Cl
InChI
InChI=1S/C7H8Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6-7,10-11H,1H3/t6-,7+/m1/s1
InChIKey
GZBQSTOJPZXQTH-RQJHMYQMSA-N
Compound name
(1S,2R)-3,6-dichloro-4-methylcyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

193.99013 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.99741 132.8
[M+Na]+ 216.97935 144.0
[M-H]- 192.98285 134.2
[M+NH4]+ 212.02395 153.3
[M+K]+ 232.95329 138.7
[M+H-H2O]+ 176.98739 130.8
[M+HCOO]- 238.98833 144.5
[M+CH3COO]- 253.00398 177.9
[M+Na-2H]- 214.96480 136.4
[M]+ 193.98958 134.2
[M]- 193.99068 134.2
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

No patent data available for this compound.