CID 13555150

4-bromo-2-methylbenzaldehyde

Structural Information

Molecular Formula
C8H7BrO
SMILES
CC1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C8H7BrO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
InChIKey
RCBPVESMGNZMSG-UHFFFAOYSA-N
Compound name
4-bromo-2-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

662
Patents

197.96803 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.975306 130.3
[M+Na]+ 220.957248 143.4
[M-H]- 196.960754 137.3
[M+NH4]+ 216.001853 153.7
[M+K]+ 236.931188 132.7
[M+H-H2O]+ 180.965290 131.2
[M+HCOO]- 242.966231 153.1
[M+CH3COO]- 256.981881 182.3
[M+Na-2H]- 218.942696 138.8
[M]+ 197.96748142 149.9
[M]- 197.96857858 149.9
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