CID 57350758

2-acetyl-3,5-dibromosalicylic acid

Structural Information

Molecular Formula
C9H8Br2O4
SMILES
CC(=O)C1(C(C=C(C=C1Br)Br)C(=O)O)O
InChI
InChI=1S/C9H8Br2O4/c1-4(12)9(15)6(8(13)14)2-5(10)3-7(9)11/h2-3,6,15H,1H3,(H,13,14)
InChIKey
UDRCIBDLAHTLCS-UHFFFAOYSA-N
Compound name
6-acetyl-3,5-dibromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

337.87894 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.88622 145.7
[M+Na]+ 360.86816 155.9
[M-H]- 336.87166 150.5
[M+NH4]+ 355.91276 163.8
[M+K]+ 376.84210 140.6
[M+H-H2O]+ 320.87620 154.4
[M+HCOO]- 382.87714 157.9
[M+CH3COO]- 396.89279 204.9
[M+Na-2H]- 358.85361 150.1
[M]+ 337.87839 179.0
[M]- 337.87949 179.0
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