CID 20555

4478-10-8

Structural Information

Molecular Formula
C10H13Br
SMILES
CC1=CC(=C(C=C1)C(C)C)Br
InChI
InChI=1S/C10H13Br/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7H,1-3H3
InChIKey
XMIWWDSQSRUTKQ-UHFFFAOYSA-N
Compound name
2-bromo-4-methyl-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

212.02007 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 138.7
[M+Na]+ 235.00929 150.6
[M-H]- 211.01279 145.5
[M+NH4]+ 230.05389 161.7
[M+K]+ 250.98323 139.9
[M+H-H2O]+ 195.01733 139.5
[M+HCOO]- 257.01827 159.5
[M+CH3COO]- 271.03392 187.8
[M+Na-2H]- 232.99474 144.9
[M]+ 212.01952 157.7
[M]- 212.02062 157.7
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