CID 15001646

1-heptyl-4-iodobenzene

Structural Information

Molecular Formula
C13H19I
SMILES
CCCCCCCC1=CC=C(C=C1)I
InChI
InChI=1S/C13H19I/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
InChIKey
NHXKOPSTJPLWPK-UHFFFAOYSA-N
Compound name
1-heptyl-4-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

302.05316 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06044 156.2
[M+Na]+ 325.04238 155.5
[M-H]- 301.04588 152.0
[M+NH4]+ 320.08698 170.9
[M+K]+ 341.01632 158.2
[M+H-H2O]+ 285.05042 146.3
[M+HCOO]- 347.05136 173.9
[M+CH3COO]- 361.06701 195.7
[M+Na-2H]- 323.02783 148.8
[M]+ 302.05261 155.2
[M]- 302.05371 155.2
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