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

77
Patents

245.99055 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.997826 133.3
[M+Na]+ 268.979768 136.1
[M-H]- 244.983274 130.8
[M+NH4]+ 264.024373 150.9
[M+K]+ 284.953708 140.0
[M+H-H2O]+ 228.987810 125.0
[M+HCOO]- 290.988751 152.5
[M+CH3COO]- 305.004401 186.4
[M+Na-2H]- 266.965216 127.2
[M]+ 245.99000142 131.9
[M]- 245.99109858 131.9
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