CID 67725450

2-iodo-1,3,4-trimethylbenzene

Structural Information

Molecular Formula
C9H11I
SMILES
CC1=C(C(=C(C=C1)C)I)C
InChI
InChI=1S/C9H11I/c1-6-4-5-7(2)9(10)8(6)3/h4-5H,1-3H3
InChIKey
KILSMPAHFYBPSN-UHFFFAOYSA-N
Compound name
2-iodo-1,3,4-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

245.99055 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99783 135.6
[M+Na]+ 268.97977 142.6
[M+NH4]+ 264.02437 141.2
[M+K]+ 284.95371 138.6
[M-H]- 244.98327 132.8
[M+Na-2H]- 266.96522 130.8
[M]+ 245.99000 134.9
[M]- 245.99110 134.9
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