CID 170675

42597-49-9

Structural Information

Molecular Formula
C12H10Br4O4
SMILES
CCCCOC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O
InChI
InChI=1S/C12H10Br4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)
InChIKey
NMYAGQGGKVRMGI-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-butoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

533.73126 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.73854 161.3
[M+Na]+ 556.72048 166.7
[M-H]- 532.72398 164.7
[M+NH4]+ 551.76508 169.9
[M+K]+ 572.69442 153.3
[M+H-H2O]+ 516.72852 178.1
[M+HCOO]- 578.72946 165.5
[M+CH3COO]- 592.74511 241.0
[M+Na-2H]- 554.70593 161.4
[M]+ 533.73071 200.3
[M]- 533.73181 200.3
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