CID 12494637

69352-04-1

Structural Information

Molecular Formula
C9H10ClIO
SMILES
CC1(C2=CC=CC=C2I(O1)Cl)C
InChI
InChI=1S/C9H10ClIO/c1-9(2)7-5-3-4-6-8(7)11(10)12-9/h3-6H,1-2H3
InChIKey
HEBYOYIIQNKPGQ-UHFFFAOYSA-N
Compound name
1-chloro-3,3-dimethyl-1lambda3,2-benziodoxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

295.9465 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.95378 139.3
[M+Na]+ 318.93572 143.4
[M-H]- 294.93922 137.8
[M+NH4]+ 313.98032 158.7
[M+K]+ 334.90966 146.1
[M+H-H2O]+ 278.94376 132.2
[M+HCOO]- 340.94470 152.8
[M+CH3COO]- 354.96035 150.0
[M+Na-2H]- 316.92117 135.2
[M]+ 295.94595 139.7
[M]- 295.94705 139.7
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