CID 13707076

2-bromo-3-methylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
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

No literature data available for this compound.

Patent stripe

patents stripe