CID 325173

5-bromo-2-(dodecyloxy)benzoic acid

Structural Information

Molecular Formula
C19H29BrO3
SMILES
CCCCCCCCCCCCOC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C19H29BrO3/c1-2-3-4-5-6-7-8-9-10-11-14-23-18-13-12-16(20)15-17(18)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)
InChIKey
CPEOGJUTJBLENM-UHFFFAOYSA-N
Compound name
5-bromo-2-dodecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.13 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13728 188.3
[M+Na]+ 407.11922 195.6
[M-H]- 383.12272 191.7
[M+NH4]+ 402.16382 203.4
[M+K]+ 423.09316 182.8
[M+H-H2O]+ 367.12726 186.4
[M+HCOO]- 429.12820 205.2
[M+CH3COO]- 443.14385 215.2
[M+Na-2H]- 405.10467 188.9
[M]+ 384.12945 211.6
[M]- 384.13055 211.6
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

No patent data available for this compound.