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

76
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 133.3
[M+Na]+ 268.97977 136.1
[M-H]- 244.98327 130.8
[M+NH4]+ 264.02437 150.9
[M+K]+ 284.95371 140.0
[M+H-H2O]+ 228.98781 125.0
[M+HCOO]- 290.98875 152.5
[M+CH3COO]- 305.00440 186.4
[M+Na-2H]- 266.96522 127.2
[M]+ 245.99000 131.9
[M]- 245.99110 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