CID 12596658

2-(3-bromopropyl)-1,3,5-trimethylbenzene

Structural Information

Molecular Formula
C12H17Br
SMILES
CC1=CC(=C(C(=C1)C)CCCBr)C
InChI
InChI=1S/C12H17Br/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h7-8H,4-6H2,1-3H3
InChIKey
BKWFBGNOOJIZAK-UHFFFAOYSA-N
Compound name
2-(3-bromopropyl)-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.05136 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05864 146.8
[M+Na]+ 263.04058 158.9
[M-H]- 239.04408 153.4
[M+NH4]+ 258.08518 169.0
[M+K]+ 279.01452 147.4
[M+H-H2O]+ 223.04862 147.2
[M+HCOO]- 285.04956 167.8
[M+CH3COO]- 299.06521 193.7
[M+Na-2H]- 261.02603 152.4
[M]+ 240.05081 167.3
[M]- 240.05191 167.3
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