CID 138121

4119-41-9

Structural Information

Molecular Formula
C9H11I
SMILES
C1=CC=C(C=C1)CCCI
InChI
InChI=1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
RGCKJSPKMTWLLX-UHFFFAOYSA-N
Compound name
3-iodopropylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

456
Patents

245.99055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99783 137.8
[M+Na]+ 268.97977 137.9
[M-H]- 244.98327 134.0
[M+NH4]+ 264.02437 154.4
[M+K]+ 284.95371 141.6
[M+H-H2O]+ 228.98781 128.6
[M+HCOO]- 290.98875 156.9
[M+CH3COO]- 305.00440 183.4
[M+Na-2H]- 266.96522 133.3
[M]+ 245.99000 135.2
[M]- 245.99110 135.2
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