CID 298613

3-iodo-2,5-dimethylthiophene

Structural Information

Molecular Formula
C6H7IS
SMILES
CC1=CC(=C(S1)C)I
InChI
InChI=1S/C6H7IS/c1-4-3-6(7)5(2)8-4/h3H,1-2H3
InChIKey
SHOXGOWAOZUVEB-UHFFFAOYSA-N
Compound name
3-iodo-2,5-dimethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

237.93132 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.93860 130.6
[M+Na]+ 260.92054 134.2
[M-H]- 236.92404 128.6
[M+NH4]+ 255.96514 150.6
[M+K]+ 276.89448 138.1
[M+H-H2O]+ 220.92858 122.8
[M+HCOO]- 282.92952 146.4
[M+CH3COO]- 296.94517 180.6
[M+Na-2H]- 258.90599 121.0
[M]+ 237.93077 130.7
[M]- 237.93187 130.7
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