CID 138966

5-chloro-1,3-benzodioxole

Structural Information

Molecular Formula
C7H5ClO2
SMILES
C1OC2=C(O1)C=C(C=C2)Cl
InChI
InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
InChIKey
ODQPZHOXLYATLC-UHFFFAOYSA-N
Compound name
5-chloro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

413
Patents

155.9978 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.00508 125.7
[M+Na]+ 178.98702 136.2
[M-H]- 154.99052 131.8
[M+NH4]+ 174.03162 148.0
[M+K]+ 194.96096 135.3
[M+H-H2O]+ 138.99506 122.0
[M+HCOO]- 200.99600 144.0
[M+CH3COO]- 215.01165 141.2
[M+Na-2H]- 176.97247 135.2
[M]+ 155.99725 129.4
[M]- 155.99835 129.4
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