CID 4962697

2-(3-bromopropoxy)-1,4-dimethylbenzene

Structural Information

Molecular Formula
C11H15BrO
SMILES
CC1=CC(=C(C=C1)C)OCCCBr
InChI
InChI=1S/C11H15BrO/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKey
DRFYEIPEKLGMKO-UHFFFAOYSA-N
Compound name
2-(3-bromopropoxy)-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

242.03062 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.037896 146.2
[M+Na]+ 265.019838 157.7
[M-H]- 241.023344 152.6
[M+NH4]+ 260.064443 168.0
[M+K]+ 280.993778 146.9
[M+H-H2O]+ 225.027880 146.4
[M+HCOO]- 287.028821 167.8
[M+CH3COO]- 301.044471 191.6
[M+Na-2H]- 263.005286 152.9
[M]+ 242.03007142 167.4
[M]- 242.03116858 167.4
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