CID 23113828

3-bromo-2,4,5-trimethylbenzaldehyde

Structural Information

Molecular Formula
C10H11BrO
SMILES
CC1=CC(=C(C(=C1C)Br)C)C=O
InChI
InChI=1S/C10H11BrO/c1-6-4-9(5-12)8(3)10(11)7(6)2/h4-5H,1-3H3
InChIKey
ZMUHRKMXUHUBHP-UHFFFAOYSA-N
Compound name
3-bromo-2,4,5-trimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

225.99933 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.00661 137.5
[M+Na]+ 248.98855 151.5
[M-H]- 224.99205 144.9
[M+NH4]+ 244.03315 160.5
[M+K]+ 264.96249 140.4
[M+H-H2O]+ 208.99659 138.4
[M+HCOO]- 270.99753 159.6
[M+CH3COO]- 285.01318 190.2
[M+Na-2H]- 246.97400 143.8
[M]+ 225.99878 158.5
[M]- 225.99988 158.5
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