CID 2775100

1-bromo-4-heptylbenzene

Structural Information

Molecular Formula
C13H19Br
SMILES
CCCCCCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
InChIKey
YHKMTIJHJWYYAG-UHFFFAOYSA-N
Compound name
1-bromo-4-heptylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

254.06702 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07430 153.2
[M+Na]+ 277.05624 163.2
[M-H]- 253.05974 158.9
[M+NH4]+ 272.10084 174.3
[M+K]+ 293.03018 151.4
[M+H-H2O]+ 237.06428 153.1
[M+HCOO]- 299.06522 174.0
[M+CH3COO]- 313.08087 194.5
[M+Na-2H]- 275.04169 159.5
[M]+ 254.06647 173.4
[M]- 254.06757 173.4
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