CID 141050

1-iodo-3,3-dimethyl-1-butyne

Structural Information

Molecular Formula
C6H9I
SMILES
CC(C)(C)C#CI
InChI
InChI=1S/C6H9I/c1-6(2,3)4-5-7/h1-3H3
InChIKey
ICXZUQNBHRVDHZ-UHFFFAOYSA-N
Compound name
1-iodo-3,3-dimethylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

207.9749 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.98218 130.4
[M+Na]+ 230.96412 133.9
[M-H]- 206.96762 124.7
[M+NH4]+ 226.00872 147.0
[M+K]+ 246.93806 137.8
[M+H-H2O]+ 190.97216 118.1
[M+HCOO]- 252.97310 142.9
[M+CH3COO]- 266.98875 186.0
[M+Na-2H]- 228.94957 125.8
[M]+ 207.97435 123.6
[M]- 207.97545 123.6
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