CID 21682694

1-(3-bromopropyl)-4-(tert-butyl)benzene

Structural Information

Molecular Formula
C13H19Br
SMILES
CC(C)(C)C1=CC=C(C=C1)CCCBr
InChI
InChI=1S/C13H19Br/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-9H,4-5,10H2,1-3H3
InChIKey
AFGHTFUDADGIPO-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)-4-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

254.06702 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07430 154.2
[M+Na]+ 277.05624 164.7
[M-H]- 253.05974 160.3
[M+NH4]+ 272.10084 175.5
[M+K]+ 293.03018 153.2
[M+H-H2O]+ 237.06428 154.6
[M+HCOO]- 299.06522 173.5
[M+CH3COO]- 313.08087 194.2
[M+Na-2H]- 275.04169 161.0
[M]+ 254.06647 173.9
[M]- 254.06757 173.9
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