CID 2761170

1,3-dibromo-5-tert-butylbenzene

Structural Information

Molecular Formula
C10H12Br2
SMILES
CC(C)(C)C1=CC(=CC(=C1)Br)Br
InChI
InChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
InChIKey
SSPNOMJZVHXOII-UHFFFAOYSA-N
Compound name
1,3-dibromo-5-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

772
Patents

289.93057 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.93785 144.8
[M+Na]+ 312.91979 156.3
[M-H]- 288.92329 151.9
[M+NH4]+ 307.96439 164.8
[M+K]+ 328.89373 140.8
[M+H-H2O]+ 272.92783 153.5
[M+HCOO]- 334.92877 159.9
[M+CH3COO]- 348.94442 203.8
[M+Na-2H]- 310.90524 152.0
[M]+ 289.93002 179.0
[M]- 289.93112 179.0
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