CID 58970286

936731-47-4

Structural Information

Molecular Formula
C10H12BrClO
SMILES
CC(C)OC1=C(C=C(C=C1)CBr)Cl
InChI
InChI=1S/C10H12BrClO/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,6H2,1-2H3
InChIKey
BNAGHSMTOIWQIF-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2-chloro-1-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

261.976 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.98328 146.8
[M+Na]+ 284.96522 159.5
[M-H]- 260.96872 153.3
[M+NH4]+ 280.00982 168.6
[M+K]+ 300.93916 147.2
[M+H-H2O]+ 244.97326 148.0
[M+HCOO]- 306.97420 163.4
[M+CH3COO]- 320.98985 193.1
[M+Na-2H]- 282.95067 152.6
[M]+ 261.97545 168.9
[M]- 261.97655 168.9
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