CID 14084859

1-(3-bromopropyl)-4-methylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CC1=CC=C(C=C1)CCCBr
InChI
InChI=1S/C10H13Br/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKey
XXRBJMPVYKNDPG-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

212.02007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.027346 139.2
[M+Na]+ 235.009288 150.4
[M-H]- 211.012794 145.5
[M+NH4]+ 230.053893 161.9
[M+K]+ 250.983228 139.4
[M+H-H2O]+ 195.017330 139.7
[M+HCOO]- 257.018271 160.9
[M+CH3COO]- 271.033921 186.0
[M+Na-2H]- 232.994736 147.2
[M]+ 212.01952142 158.4
[M]- 212.02061858 158.4
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