CID 10420742

1-(bromomethyl)-2,4,5-trimethylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CC1=CC(=C(C=C1C)CBr)C
InChI
InChI=1S/C10H13Br/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6H2,1-3H3
InChIKey
ZHGUKHABIUDZDU-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

212.02007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 137.3
[M+Na]+ 235.00929 150.3
[M-H]- 211.01279 144.4
[M+NH4]+ 230.05389 160.6
[M+K]+ 250.98323 139.3
[M+H-H2O]+ 195.01733 138.2
[M+HCOO]- 257.01827 159.1
[M+CH3COO]- 271.03392 188.1
[M+Na-2H]- 232.99474 144.1
[M]+ 212.01952 157.2
[M]- 212.02062 157.2
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