CID 54004222

1-chloro-3-iodo-5-methylbenzene

Structural Information

Molecular Formula
C7H6ClI
SMILES
CC1=CC(=CC(=C1)I)Cl
InChI
InChI=1S/C7H6ClI/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
InChIKey
LGHIDHQDIWNMEL-UHFFFAOYSA-N
Compound name
1-chloro-3-iodo-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

251.92027 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.92755 129.6
[M+Na]+ 274.90949 133.1
[M-H]- 250.91299 126.7
[M+NH4]+ 269.95409 147.4
[M+K]+ 290.88343 135.4
[M+H-H2O]+ 234.91753 122.1
[M+HCOO]- 296.91847 145.1
[M+CH3COO]- 310.93412 183.3
[M+Na-2H]- 272.89494 124.9
[M]+ 251.91972 128.9
[M]- 251.92082 128.9
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

patents stripe