CID 30566

Brn 2372262

Structural Information

Molecular Formula
C16H25BrO
SMILES
CCCCCOC(CBr)C1=CC=C(C=C1)C(C)C
InChI
InChI=1S/C16H25BrO/c1-4-5-6-11-18-16(12-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKey
KZITVTXPXQHLJX-UHFFFAOYSA-N
Compound name
1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1089 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11618 171.6
[M+Na]+ 335.09812 179.6
[M-H]- 311.10162 176.8
[M+NH4]+ 330.14272 190.2
[M+K]+ 351.07206 168.3
[M+H-H2O]+ 295.10616 170.6
[M+HCOO]- 357.10710 189.6
[M+CH3COO]- 371.12275 206.1
[M+Na-2H]- 333.08357 173.7
[M]+ 312.10835 192.9
[M]- 312.10945 192.9
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

No patent data available for this compound.