CID 4085457

3,4-diiodotoluene

Structural Information

Molecular Formula
C7H6I2
SMILES
CC1=CC(=C(C=C1)I)I
InChI
InChI=1S/C7H6I2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKey
FMLVOCILLTZUSX-UHFFFAOYSA-N
Compound name
1,2-diiodo-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

343.8559 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.86318 135.0
[M+Na]+ 366.84512 129.7
[M-H]- 342.84862 127.1
[M+NH4]+ 361.88972 146.1
[M+K]+ 382.81906 139.6
[M+H-H2O]+ 326.85316 124.2
[M+HCOO]- 388.85410 147.8
[M+CH3COO]- 402.86975 197.9
[M+Na-2H]- 364.83057 124.2
[M]+ 343.85535 130.5
[M]- 343.85645 130.5
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