CID 6481643

13-bromo-2-phosphono-tridecanoic acid

Structural Information

Molecular Formula
C13H26BrO5P
SMILES
C(CCCCCC(C(=O)O)P(=O)(O)O)CCCCCBr
InChI
InChI=1S/C13H26BrO5P/c14-11-9-7-5-3-1-2-4-6-8-10-12(13(15)16)20(17,18)19/h12H,1-11H2,(H,15,16)(H2,17,18,19)
InChIKey
UITUMXMIHCMKDQ-UHFFFAOYSA-N
Compound name
13-bromo-2-phosphonotridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.07013 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07741 194.8
[M+Na]+ 395.05935 200.7
[M-H]- 371.06285 191.2
[M+NH4]+ 390.10395 208.9
[M+K]+ 411.03329 188.2
[M+H-H2O]+ 355.06739 191.5
[M+HCOO]- 417.06833 211.7
[M+CH3COO]- 431.08398 206.5
[M+Na-2H]- 393.04480 191.9
[M]+ 372.06958 216.0
[M]- 372.07068 216.0
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

No patent data available for this compound.